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

• ChemBase编号: 767962
• 分子式: C19H22N2O4S
• 平均质量: 374.45398
• 单一同位素质量: 374.13002819
• SMILES: S(=O)(=O)(c1cc(C(=O)O)cc(c1)c1ccc(cc1)CN)NC1CCCC1
• Canonical SMILES: NCc1ccc(cc1)c1cc(cc(c1)S(=O)(=O)NC1CCCC1)C(=O)O
• InChI: InChI=1S/C19H22N2O4S/c20-12-13-5-7-14(8-6-13)15-9-16(19(22)23)11-18(10-15)26(24,25)21-17-3-1-2-4-17/h5-11,17,21H,1-4,12,20H2,(H,22,23)
• InChIKey: YGWGCOPVYCENOR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6654737
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.32049164
• LogD (pH = 7.4): 0.32149485
• Log P: 0.32392937
• 摩尔折射率: 100.3916 cm^3
• 极化性: 40.708393 Å^3
• 极化表面积: 109.49 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: 3.36
• LOG S: -4.8
• 极化表面积: 109.49 Å^2
• 可自由旋转的化学键: 5