3-(2,6-dimethoxypyridin-3-yl)-5-[(2-methoxyethyl)sulfamoyl]benzoic acid

• ChemBase编号: 623060
• 分子式: C17H20N2O7S
• 平均质量: 396.4149
• 单一同位素质量: 396.09912199
• SMILES: S(=O)(=O)(c1cc(c2c(nc(cc2)OC)OC)cc(C(=O)O)c1)NCCOC
• Canonical SMILES: COCCNS(=O)(=O)c1cc(cc(c1)c1ccc(nc1OC)OC)C(=O)O
• InChI: InChI=1S/C17H20N2O7S/c1-24-7-6-18-27(22,23)13-9-11(8-12(10-13)17(20)21)14-4-5-15(25-2)19-16(14)26-3/h4-5,8-10,18H,6-7H2,1-3H3,(H,20,21)
• InChIKey: GBNTWORLFMAKQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,6-dimethoxypyridin-3-yl)-5-[(2-methoxyethyl)sulfamoyl]benzoic acid
• IUPAC传统名: 3-(2,6-dimethoxypyridin-3-yl)-5-[(2-methoxyethyl)sulfamoyl]benzoic acid
• 别名: 3-(2,6-dimethoxypyridin-3-yl)-5-{[(2-methoxyethyl)amino]sulfonyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.651682
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -0.13078764
• LogD (pH = 7.4): -1.6091784
• Log P: 1.7166855
• 摩尔折射率: 97.945 cm^3
• 极化性: 39.314777 Å^3
• 极化表面积: 124.05 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: 8
• 质子供体: 2
• Log P: 2.43
• LOG S: -4.17
• 极化表面积: 124.05 Å^2
• 可自由旋转的化学键: 8