CAS 3717-88-2|3-Methyl-4-oxo-2-phenyl-4H-benzopyran-8-carboxylic acid 2-piperidinyl ethyl ester|2-(piperidin-1-yl)ethyl 3-methyl-4-oxo-2-phenyl-4H-chromene-8-carboxylate hydrochloride|DW-61|flavoxat...

基本信息

化学结构

分子式

C₂₄H₂₆ClNO₄

分子量

427.92054

精确质量

427.155036

电荷

InChI

InChI=1S/C24H25NO4.ClH/c1-17-21(26)19-11-8-12-20(23(19)29-22(17)18-9-4-2-5-10-18)24(27)28-16-15-25-13-6-3-7-14-25;/h2,4-5,8-12H,3,6-7,13-16H2,1H3;1H

InChIKey

XOEVKNFZUQEERE-UHFFFAOYSA-N

Canonic Smiles

O=C(c1cccc2c1oc(c1ccccc1)c(c2=O)C)OCCN1CCCCC1.Cl

Isomeric Smiles

Cl.Cc1c(oc2c(cccc2C(=O)OCCN2CCCCC2)c1=O)c1ccccc1

计算属性

JChem

质子受体

质子供体

LogD (pH = 5.5)

2.4440763

LogD (pH = 7.4)

3.9847927

Log P

4.235423

摩尔折射率

113.5147

极化性

43.37562

极化表面积

55.84

可自由旋转的化学键

里宾斯基五规则

true

数据来源

名称和标识

别名

DW-613-Methyl-4-oxo-2-phenyl-4H-benzopyran-8-carboxylic acid 2-piperidinyl ethyl esterRec-7-0040FLAVOXATEFlavoxate hydrochloride3-Methyl-4-oxo-2-phenyl-4H-1-benzopyran-8-carboxylic acid 2-(1-piperidinyl)ethyl ester hydrochlorideFlavoxate HClBladderonDW 61Piperidinoethyl-3-methylflavone-8-carboxylate HydrochlorideFlavoxate HydrochlorideRec 7/0040

IUPAC标准名

2-(piperidin-1-yl)ethyl 3-methyl-4-oxo-2-phenyl-4H-chromene-8-carboxylate hydrochloride

IUPAC传统名

flavoxate hydrochloride

名称和标识

数据登录号

CAS号

3717-88-2

EC号

223-066-4

PubChem SID

16209069624724484