3-{2-[(dimethylamino)methyl]phenyl}-5-[(propan-2-yl)sulfamoyl]benzoic acid

• ChemBase编号: 606366
• 分子式: C19H24N2O4S
• 平均质量: 376.46986
• 单一同位素质量: 376.14567826
• SMILES: S(=O)(=O)(c1cc(c2c(CN(C)C)cccc2)cc(C(=O)O)c1)NC(C)C
• Canonical SMILES: CN(Cc1ccccc1c1cc(cc(c1)S(=O)(=O)NC(C)C)C(=O)O)C
• InChI: InChI=1S/C19H24N2O4S/c1-13(2)20-26(24,25)17-10-15(9-16(11-17)19(22)23)18-8-6-5-7-14(18)12-21(3)4/h5-11,13,20H,12H2,1-4H3,(H,22,23)
• InChIKey: OJEHSUOKZJJYJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(dimethylamino)methyl]phenyl}-5-[(propan-2-yl)sulfamoyl]benzoic acid
• IUPAC传统名: 3-{2-[(dimethylamino)methyl]phenyl}-5-(isopropylsulfamoyl)benzoic acid
• 别名: 2'-[(dimethylamino)methyl]-5-[(isopropylamino)sulfonyl]biphenyl-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6595676
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.086887114
• LogD (pH = 7.4): 0.08772256
• Log P: 0.09029133
• 摩尔折射率: 103.2151 cm^3
• 极化性: 41.437805 Å^3
• 极化表面积: 86.71 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: 5
• 质子供体: 2
• Log P: 3.63
• LOG S: -5.04
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 6