CAS 1508-65-2|CAS 1207344-05-5|CAS 230949-16-3|α-苯基环己烷乙醇酸 4-(二乙基氨基)-2-丁炔酯盐酸盐|4-(diethylamino)but-2-yn-1-yl 2-cyclohexyl-2-hydroxy-2-phenylacetate hydrochloride|Oxybutynin chlori...

基本信息

化学结构

分子式

C₂₂H₃₂ClNO₃

分子量

393.94738

精确质量

393.20707157

电荷

InChI

InChI=1S/C22H31NO3.ClH/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20;/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3;1H

InChIKey

SWIJYDAEGSIQPZ-UHFFFAOYSA-N

Canonic Smiles

CCN(CC#CCOC(=O)C(c1ccccc1)(C1CCCCC1)O)CC.Cl

Isomeric Smiles

CCN(CC)CC#CCOC(=O)C(c1ccccc1)(C1CCCCC1)O.Cl

计算属性

Enamine提供

CLogP

4.87

质子供体

极化表面积

49.77

可自由旋转的化学键

JChem

极化表面积

49.77

质子供体

质子受体

可自由旋转的化学键

里宾斯基五规则

true

Log P

4.44

LogD (pH = 5.5)

1.37

LogD (pH = 7.4)

3.06

Acid pKa

11.53

摩尔折射率

105.26

极化性

40.81

LOG S

-5.25

数据来源

名称和标识

别名

α-苯基环己烷乙醇酸 4-(二乙基氨基)-2-丁炔酯盐酸盐Oxybutynin chloride盐酸奥昔布宁Oxybutynin Chlorideα-Phenylcyclohexaneglycolic acid 4-(diethylamino)-2-butynyl ester hydrochlorideα-Phenylcyclohexaneglycolic Acid 4-(Diethylamino)-2-butynyl Ester, Hydrochloride(S)-Oxybutynin Chloride(S)-α-Phenylcyclohexaneglycolic Acid 4-(Diethylamino)-2-butynyl Ester, Hydrochloride(R)-Oxybutynin Chloride(R)-α-Phenylcyclohexaneglycolic Acid 4-(Diethylamino)-2-butynyl Ester, Hydrochloride

IUPAC标准名

4-(diethylamino)but-2-yn-1-yl 2-cyclohexyl-2-hydroxy-2-phenylacetate hydrochloride 4-(diethylamino)but-2-yn-1-yl (2S)-2-cyclohexyl-2-hydroxy-2-phenylacetate hydrochloride 4-(diethylamino)but-2-yn-1-yl (2R)-2-cyclohexyl-2-hydroxy-2-phenylacetate hydrochloride

IUPAC传统名

oxybutynin hydrochloride transdermal patch hydrochloride esoxybutynin hydrochloride oxybutynin chloride

API名称

Oxybutynin hydrochloride

名称和标识

数据登录号

CAS号

1508-65-21207344-05-5230949-16-3

MDL号

MFCD00072150

PubChem SID

2427860816222517024898008