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

• ChemBase编号: 3069
• 分子式: C21H17Cl2NO3S
• 平均质量: 434.33558
• 单一同位素质量: 433.03061977
• SMILES: CC(C)N(C(=O)c1c(Cl)cc(Cl)cc1)c1c(sc(c1)c1ccccc1)C(=O)O
• Canonical SMILES: Clc1ccc(c(c1)Cl)C(=O)N(c1cc(sc1C(=O)O)c1ccccc1)C(C)C
• InChI: InChI=1S/C21H17Cl2NO3S/c1-12(2)24(20(25)15-9-8-14(22)10-16(15)23)17-11-18(28-19(17)21(26)27)13-6-4-3-5-7-13/h3-12H,1-2H3,(H,26,27)
• InChIKey: UKNZREOUDLFUFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-phenyl-3-[N-(propan-2-yl)2,4-dichlorobenzamido]thiophene-2-carboxylic acid
• IUPAC传统名: 3-(N-isopropyl2,4-dichlorobenzamido)-5-phenylthiophene-2-carboxylic acid
• 别名: 3-[(2,4-Dichlorobenzoyl)(Isopropyl)Amino]-5-Phenylthiophene-2-Carboxylic Acid

登记号

• PubChem SID: 160966515; 46507061
• PubChem CID: 657065

理论计算性质

JChem

• Acid pKa: 3.5584219
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.1896214
• LogD (pH = 7.4): 2.7679636
• Log P: 6.125065
• 摩尔折射率: 112.5508 cm^3
• 极化性: 44.18794 Å^3
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: 5.37
• LOG S: -6.2
• 溶解度: 2.76e-04 g/l

详细说明

DrugBank - DB03388

Drug information: experimental