3-(cyclopropylsulfamoyl)-5-(2-fluoro-6-methoxyphenyl)benzoic acid

• ChemBase编号: 539758
• 分子式: C17H16FNO5S
• 平均质量: 365.3760432
• 单一同位素质量: 365.07332184
• SMILES: S(=O)(=O)(c1cc(c2c(F)cccc2OC)cc(C(=O)O)c1)NC1CC1
• Canonical SMILES: COc1cccc(c1c1cc(cc(c1)S(=O)(=O)NC1CC1)C(=O)O)F
• InChI: InChI=1S/C17H16FNO5S/c1-24-15-4-2-3-14(18)16(15)10-7-11(17(20)21)9-13(8-10)25(22,23)19-12-5-6-12/h2-4,7-9,12,19H,5-6H2,1H3,(H,20,21)
• InChIKey: WAPCTYBXIVLAOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(cyclopropylsulfamoyl)-5-(2-fluoro-6-methoxyphenyl)benzoic acid
• IUPAC传统名: 3-(cyclopropylsulfamoyl)-5-(2-fluoro-6-methoxyphenyl)benzoic acid
• 别名: 5-[(cyclopropylamino)sulfonyl]-2'-fluoro-6'-methoxybiphenyl-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.642238
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7037519
• LogD (pH = 7.4): -0.77031815
• Log P: 2.558356
• 摩尔折射率: 89.3958 cm^3
• 极化性: 35.911808 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: 3.58
• LOG S: -4.92
• 极化表面积: 92.7 Å^2
• 可自由旋转的化学键: 5