3-{4-[(dimethylamino)methyl]phenyl}-5-[(2-methoxyethyl)sulfamoyl]benzoic acid

• ChemBase编号: 557439
• 分子式: C19H24N2O5S
• 平均质量: 392.46926
• 单一同位素质量: 392.14059288
• SMILES: S(=O)(=O)(c1cc(C(=O)O)cc(c1)c1ccc(CN(C)C)cc1)NCCOC
• Canonical SMILES: COCCNS(=O)(=O)c1cc(cc(c1)c1ccc(cc1)CN(C)C)C(=O)O
• InChI: InChI=1S/C19H24N2O5S/c1-21(2)13-14-4-6-15(7-5-14)16-10-17(19(22)23)12-18(11-16)27(24,25)20-8-9-26-3/h4-7,10-12,20H,8-9,13H2,1-3H3,(H,22,23)
• InChIKey: NWCXCHXRFRMECJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[(dimethylamino)methyl]phenyl}-5-[(2-methoxyethyl)sulfamoyl]benzoic acid
• IUPAC传统名: 3-{4-[(dimethylamino)methyl]phenyl}-5-[(2-methoxyethyl)sulfamoyl]benzoic acid
• 别名: 4'-[(dimethylamino)methyl]-5-{[(2-methoxyethyl)amino]sulfonyl}biphenyl-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.661179
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.7325713
• LogD (pH = 7.4): -0.7400661
• Log P: -0.7293881
• 摩尔折射率: 105.0912 cm^3
• 极化性: 42.13342 Å^3
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.76
• LOG S: -4.42
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 8