3-(cyclopropylsulfamoyl)-5-(3,5-dimethoxyphenyl)benzoic acid

• ChemBase编号: 412821
• 分子式: C18H19NO6S
• 平均质量: 377.41156
• 单一同位素质量: 377.09330833
• SMILES: S(=O)(=O)(c1cc(C(=O)O)cc(c2cc(cc(c2)OC)OC)c1)NC1CC1
• Canonical SMILES: COc1cc(OC)cc(c1)c1cc(cc(c1)S(=O)(=O)NC1CC1)C(=O)O
• InChI: InChI=1S/C18H19NO6S/c1-24-15-6-12(7-16(10-15)25-2)11-5-13(18(20)21)9-17(8-11)26(22,23)19-14-3-4-14/h5-10,14,19H,3-4H2,1-2H3,(H,20,21)
• InChIKey: KSTIQUKMTSSYLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(cyclopropylsulfamoyl)-5-(3,5-dimethoxyphenyl)benzoic acid
• IUPAC传统名: 3-(cyclopropylsulfamoyl)-5-(3,5-dimethoxyphenyl)benzoic acid
• 别名: 5-[(cyclopropylamino)sulfonyl]-3',5'-dimethoxybiphenyl-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6660538
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.42637724
• LogD (pH = 7.4): -1.0615935
• Log P: 2.257983
• 摩尔折射率: 95.6426 cm^3
• 极化性: 38.72808 Å^3
• 极化表面积: 101.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.77
• LOG S: -4.32
• 极化表面积: 101.93 Å^2
• 可自由旋转的化学键: 6