3-(cyclopropylsulfamoyl)-5-[4-(dimethylamino)phenyl]benzoic acid

• ChemBase编号: 578790
• 分子式: C18H20N2O4S
• 平均质量: 360.4274
• 单一同位素质量: 360.11437813
• SMILES: S(=O)(=O)(c1cc(C(=O)O)cc(c1)c1ccc(N(C)C)cc1)NC1CC1
• Canonical SMILES: CN(c1ccc(cc1)c1cc(cc(c1)S(=O)(=O)NC1CC1)C(=O)O)C
• InChI: InChI=1S/C18H20N2O4S/c1-20(2)16-7-3-12(4-8-16)13-9-14(18(21)22)11-17(10-13)25(23,24)19-15-5-6-15/h3-4,7-11,15,19H,5-6H2,1-2H3,(H,21,22)
• InChIKey: GPKPBQXXFFZONQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(cyclopropylsulfamoyl)-5-[4-(dimethylamino)phenyl]benzoic acid
• IUPAC传统名: 3-(cyclopropylsulfamoyl)-5-[4-(dimethylamino)phenyl]benzoic acid
• 别名: 5-[(cyclopropylamino)sulfonyl]-4'-(dimethylamino)biphenyl-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5943189
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.80618024
• LogD (pH = 7.4): -0.62739366
• Log P: 1.391413
• 摩尔折射率: 97.1448 cm^3
• 极化性: 38.483067 Å^3
• 极化表面积: 86.71 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: 4
• 质子供体: 2
• Log P: 3.47
• LOG S: -4.79
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 5