奴芬克索

奴芬克索 基本信息
CAS号 57726-65-5 分子式 C25H29N3O
分子量 387.51700 精确质量 　387.23100
PSA 　42.16000 LogP 　4.91480
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目录
基本信息 物化性质 合成路线 毒性 结构与计算数据 上下游

基本信息 展开↓

CAS号：
57726-65-5
3D弹球模型：
立即前往扯扯看
分子式：
C25H29N3O
分子量：
387.51700
中文名称：
奴芬克索
英文名称：
2-[3-(3-azabicyclo[2.2.2]octan-3-yl)-1,1-diphenylpropyl]-5-methyl-1,3,4-oxadiazole
中文别名：
奴芬克索
英文别名：
2-[3-(3-azabicyclo[2.2.2]octan-3-yl)-1,1-diphenylpropyl]-5-methyl-1,3,4-oxadiazole;
octanucline;
2-(3,3-Diphenyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)propyl)-2-azabicyclo(2.2.2)octane;
2-Azabicyclo(2.2.2)octane,2-(3-(5-methyl-1,3,4-oxadiazol-2-yl)-3,3-diphenylpropyl);
Nufenoxol [INN-Spanish];
2-[3-(5-methyl-[1,3,4]oxadiazol-2-yl)-3,3-diphenyl-propyl]-2-aza-bicyclo[2.2.2]octane;
Nufenoxole;
Nufenoxolum [INN-Latin]
精确分子量/精确质量：
387.23100
极性分子表面积/PSA：
42.16000
油水分配系数/LogP：

LogP值指的是某物质在正辛醇/水两相体系中的分配系数的对数值，反映了物质在油水两相中的分配情况。其中、LogP值越大，说明该物质越亲油；反之，LogP值越小，则说明该物质越亲水。
InChI：
The Key: CVOCKGAVXLCEGM-UHFFFAOYSA-N

物化性质展开↓

密度：
1.135g/cm3
沸点：
561.1ºC at 760mmHg
闪点：
293.1ºC
折射率：
1.582

合成路线查看所有的合成路线

  • 57726-63-3

    2,2-di-phenyl-4-(2-azabicyclo[2. 2. 2]oct-2-yl)butyronitrile

  • +

  • 108-24-7

    乙酸酐

  • →

  • 57726-65-5

    奴芬克索

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
CL5629500
CHEMICAL NAME :
2-Azabicyclo(2.2.2)octane, 2-(3-(5-methyl-1,3,4-oxadiazol-2-yl)-3,3-diphenylprop yl)-
CAS REGISTRY NUMBER :
57726-65-5
LAST UPDATED :
199612
DATA ITEMS CITED :
6
MOLECULAR FORMULA :
C25-H29-N3-O
MOLECULAR WEIGHT :
387.57

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
105 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
DDREDK Drug Development Research. (Alan R. Liss, Inc., 41 E. 11th St., New York, NY 10003) V.1- 1981- Volume(issue)/page/year: 1,1,1981
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
21 mg/kg
TOXIC EFFECTS :
Behavioral - antipsychotic Behavioral - analgesia Gastrointestinal - decreased motility or constipation
REFERENCE :
JPETAB Journal of Pharmacology and Experimental Therapeutics. (Williams & Wilkins Co., 428 E. Preston St., Baltimore, MD 21202) V.1- 1909/10- Volume(issue)/page/year: 210,327,1979
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
399 mg/kg
TOXIC EFFECTS :
Behavioral - tremor Behavioral - convulsions or effect on seizure threshold Behavioral - changes in motor activity (specific assay)
REFERENCE :
NICHAS Nichidai Igaku Zasshi. Nihon University Medical Journal. (Nihon Daigaku Igakkai, 30, Oyaguchi kami-machi, Itabashi-ku, Tokyo 173, Japan) V.1- 1937- Volume(issue)/page/year: 38,1621,1979
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
95 mg/kg
TOXIC EFFECTS :
Behavioral - tremor Behavioral - convulsions or effect on seizure threshold Behavioral - changes in motor activity (specific assay)
REFERENCE :
NICHAS Nichidai Igaku Zasshi. Nihon University Medical Journal. (Nihon Daigaku Igakkai, 30, Oyaguchi kami-machi, Itabashi-ku, Tokyo 173, Japan) V.1- 1937- Volume(issue)/page/year: 38,1621,1979
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Subcutaneous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
258 mg/kg
TOXIC EFFECTS :
Behavioral - tremor Behavioral - convulsions or effect on seizure threshold Behavioral - changes in motor activity (specific assay)
REFERENCE :
NICHAS Nichidai Igaku Zasshi. Nihon University Medical Journal. (Nihon Daigaku Igakkai, 30, Oyaguchi kami-machi, Itabashi-ku, Tokyo 173, Japan) V.1- 1937- Volume(issue)/page/year: 38,1621,1979
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
12 mg/kg
TOXIC EFFECTS :
Behavioral - tremor Behavioral - convulsions or effect on seizure threshold Behavioral - changes in motor activity (specific assay)
REFERENCE :
NICHAS Nichidai Igaku Zasshi. Nihon University Medical Journal. (Nihon Daigaku Igakkai, 30, Oyaguchi kami-machi, Itabashi-ku, Tokyo 173, Japan) V.1- 1937- Volume(issue)/page/year: 38,1621,1979

分子结构与计算化学数据展开↓

计算化学数据

1.疏水参数计算参考值（XlogP）:5.3

2.氢键供体数量:0

3.氢键受体数量:4

4.可旋转化学键数量:6

5.互变异构体数量:无

6.拓扑分子极性表面积:42.2

7.重原子数量:29

8.表面电荷:0

9.复杂度:502

10.同位素原子数量:0

11.确定原子立构中心数量:0

12.不确定原子立构中心数量:0

13.确定化学键立构中心数量:0

14.不确定化学键立构中心数量:0

15.共价键单元数量:1

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  • 57726-63-3

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  • 108-24-7

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