CAS 91-44-1|7-(Diethylamino)-4-methyl-2H-chromen-2-one|7-(Diethylamino)-4-methylcoumarin|7-(diethylamino)-4-methyl-2H-chromen-2-one|Coumarin 1|7-(Diethylamino)-4-methyl-2-oxo-2H-chromene|coumarin 1|...

基本信息

化学结构

分子式

C₁₄H₁₇NO₂

分子量

231.29028

精确质量

231.12592879

电荷

InChI

InChI=1S/C14H17NO2/c1-4-15(5-2)11-6-7-12-10(3)8-14(16)17-13(12)9-11/h6-9H,4-5H2,1-3H3

InChIKey

AFYCEAFSNDLKSX-UHFFFAOYSA-N

Canonic Smiles

CCN(c1ccc2c(c1)oc(=O)cc2C)CC

Isomeric Smiles

o1c2cc(ccc2c(cc1=O)C)N(CC)CC

计算属性

JChem

质子受体

质子供体

LogD (pH = 5.5)

2.8791573

LogD (pH = 7.4)

2.9040866

Log P

2.904414

摩尔折射率

69.7564

极化性

26.042484

极化表面积

29.54

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

7-(Diethylamino)-4-methyl-2H-chromen-2-one7-(Diethylamino)-4-methylcoumarinCoumarin 17-(Diethylamino)-4-methyl-2-oxo-2H-chromene4-METHYL-7-DIETHYLAMINOCOUMARIN7-(diethylamino)-4-methyl-2H-chromen-2-one7-二乙氨基-4-甲基香豆素香豆素 17-Diethylamino-4-methylcoumarinCOUMARIN 14-Methyl-7-diethylaminocoumarin7-二乙基氨基-4-甲基香豆素

IUPAC传统名

coumarin 1

IUPAC标准名

7-(diethylamino)-4-methyl-2H-chromen-2-one

名称和标识

数据登录号

EC号

202-068-9

MDL号

MFCD00006864

Beilstein号

193303