3-(cyclopropylsulfamoyl)-5-[2-(dimethylamino)phenyl]benzoic acid

• ChemBase编号: 452963
• 分子式: C18H20N2O4S
• 平均质量: 360.4274
• 单一同位素质量: 360.11437813
• SMILES: S(=O)(=O)(c1cc(c2c(N(C)C)cccc2)cc(C(=O)O)c1)NC1CC1
• Canonical SMILES: OC(=O)c1cc(cc(c1)S(=O)(=O)NC1CC1)c1ccccc1N(C)C
• InChI: InChI=1S/C18H20N2O4S/c1-20(2)17-6-4-3-5-16(17)12-9-13(18(21)22)11-15(10-12)25(23,24)19-14-7-8-14/h3-6,9-11,14,19H,7-8H2,1-2H3,(H,21,22)
• InChIKey: OVIZXEQGIWOXQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(cyclopropylsulfamoyl)-5-[2-(dimethylamino)phenyl]benzoic acid
• IUPAC传统名: 3-(cyclopropylsulfamoyl)-5-[2-(dimethylamino)phenyl]benzoic acid
• 别名: 5-[(cyclopropylamino)sulfonyl]-2'-(dimethylamino)biphenyl-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.426347
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7840589
• LogD (pH = 7.4): -0.62642634
• Log P: 1.3088202
• 摩尔折射率: 97.1448 cm^3
• 极化性: 38.48626 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