3-(cyclopentylsulfamoyl)-5-[4-(hydroxymethyl)phenyl]benzoic acid

• ChemBase编号: 713259
• 分子式: C19H21NO5S
• 平均质量: 375.43874
• 单一同位素质量: 375.11404378
• SMILES: S(=O)(=O)(c1cc(C(=O)O)cc(c1)c1ccc(cc1)CO)NC1CCCC1
• Canonical SMILES: OCc1ccc(cc1)c1cc(cc(c1)S(=O)(=O)NC1CCCC1)C(=O)O
• InChI: InChI=1S/C19H21NO5S/c21-12-13-5-7-14(8-6-13)15-9-16(19(22)23)11-18(10-15)26(24,25)20-17-3-1-2-4-17/h5-11,17,20-21H,1-4,12H2,(H,22,23)
• InChIKey: DCKJSUFXJHYWPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(cyclopentylsulfamoyl)-5-[4-(hydroxymethyl)phenyl]benzoic acid
• IUPAC传统名: 3-(cyclopentylsulfamoyl)-5-[4-(hydroxymethyl)phenyl]benzoic acid
• 别名: 5-[(cyclopentylamino)sulfonyl]-4'-(hydroxymethyl)biphenyl-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6684518
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.8658234
• LogD (pH = 7.4): -0.6235284
• Log P: 2.695113
• 摩尔折射率: 98.7341 cm^3
• 极化性: 39.806637 Å^3
• 极化表面积: 103.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 3.3
• LOG S: -4.75
• 极化表面积: 103.7 Å^2
• 可自由旋转的化学键: 5