5-phenyl-3-[N-(propan-2-yl)4-methylbenzamido]thiophene-2-carboxylic acid|3-(N-isopropyl4-methylbenzamido)-5-phenylthiophene-2-carboxylic acid|3-[Isopropyl(4-Methylbenzoyl)Amino]-5-Phenylthiophene-2-...

基本信息

化学结构

分子式

C₂₂H₂₁NO₃S

分子量

379.47204

精确质量

379.12421454

电荷

InChI

InChI=1S/C22H21NO3S/c1-14(2)23(21(24)17-11-9-15(3)10-12-17)18-13-19(27-20(18)22(25)26)16-7-5-4-6-8-16/h4-14H,1-3H3,(H,25,26)

InChIKey

LRHXIDOGMBZJFN-UHFFFAOYSA-N

Canonic Smiles

Cc1ccc(cc1)C(=O)N(c1cc(sc1C(=O)O)c1ccccc1)C(C)C

Isomeric Smiles

N(C(C)C)(C(=O)c1ccc(cc1)C)c1c(sc(c1)c1ccccc1)C(=O)O

计算属性

JChem

LogD (pH = 7.4)

2.07

LogD (pH = 5.5)

3.49

Log P

5.43

可自由旋转的化学键

质子供体

质子受体

里宾斯基五规则

false

Acid pKa

3.56

极化表面积

57.61

极化性

40.67

摩尔折射率

107.98

LOG S

-6.80

数据来源

学术数据

数据来源

名称和标识

IUPAC标准名

5-phenyl-3-[N-(propan-2-yl)4-methylbenzamido]thiophene-2-carboxylic acid 5-phenyl-3-[N-(propan-2-yl)-4-methylbenzamido]thiophene-2-carboxylic acid

IUPAC传统名

3-(N-isopropyl4-methylbenzamido)-5-phenylthiophene-2-carboxylic acid 3-(N-isopropyl-4-methylbenzamido)-5-phenylthiophene-2-carboxylic acid

别名

3-[Isopropyl(4-Methylbenzoyl)Amino]-5-Phenylthiophene-2-Carboxylic Acid3-[isopropyl(4-methylbenzoyl)amino]-5-phenylthiophene-2-carboxylic acid3-[ISOPROPYL(4-METHYLBENZOYL)AMINO]-5-PHENYLTHIOPHENE-2-CARBOXYLIC ACID3-[isopropyl(4-methylbenzoyl)amino]-5-phenylthiophene-2-carboxylic acid3-[Isopropyl-(4-methyl-benzoyl)-amino]-5-phenyl-thiophene-2-carboxylic acid

名称和标识

数据登录号

PubChem SID

1609667464650712393165427

PubChem CID

503535

SureChEMBL数据库

SCHEMBL3814563

CHEBI ID

CHEBI:377577CHEBI:43541CHEBI:36784CHEBI:43539

CHEMBL

CHEMBL168083