3-(cyclopropylsulfamoyl)-5-(4-methoxy-2-methylphenyl)benzoic acid

• ChemBase编号: 396937
• 分子式: C18H19NO5S
• 平均质量: 361.41216
• 单一同位素质量: 361.09839371
• SMILES: S(=O)(=O)(c1cc(c2c(cc(cc2)OC)C)cc(C(=O)O)c1)NC1CC1
• Canonical SMILES: COc1ccc(c(c1)C)c1cc(cc(c1)S(=O)(=O)NC1CC1)C(=O)O
• InChI: InChI=1S/C18H19NO5S/c1-11-7-15(24-2)5-6-17(11)12-8-13(18(20)21)10-16(9-12)25(22,23)19-14-3-4-14/h5-10,14,19H,3-4H2,1-2H3,(H,20,21)
• InChIKey: QZSHHSAEVYTXIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(cyclopropylsulfamoyl)-5-(4-methoxy-2-methylphenyl)benzoic acid
• IUPAC传统名: 3-(cyclopropylsulfamoyl)-5-(4-methoxy-2-methylphenyl)benzoic acid
• 别名: 5-[(cyclopropylamino)sulfonyl]-4'-methoxy-2'-methylbiphenyl-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6682897
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0996295
• LogD (pH = 7.4): -0.3896246
• Log P: 2.9290755
• 摩尔折射率: 94.2206 cm^3
• 极化性: 37.951653 Å^3
• 极化表面积: 92.7 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: 2
• Log P: 3.63
• LOG S: -4.93
• 极化表面积: 92.7 Å^2
• 可自由旋转的化学键: 5