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

• ChemBase编号: 461349
• 分子式: C16H18N2O6S
• 平均质量: 366.38892
• 单一同位素质量: 366.08855731
• SMILES: S(=O)(=O)(c1cc(C(=O)O)cc(c1)c1cnc(cc1)OC)NCCOC
• Canonical SMILES: COCCNS(=O)(=O)c1cc(cc(c1)c1ccc(nc1)OC)C(=O)O
• InChI: InChI=1S/C16H18N2O6S/c1-23-6-5-18-25(21,22)14-8-12(7-13(9-14)16(19)20)11-3-4-15(24-2)17-10-11/h3-4,7-10,18H,5-6H2,1-2H3,(H,19,20)
• InChIKey: UASONQJONFTWIL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6888053
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.55574256
• LogD (pH = 7.4): -2.0411396
• Log P: 1.0889422
• 摩尔折射率: 91.1683 cm^3
• 极化性: 36.762733 Å^3
• 极化表面积: 114.82 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 2.21
• LOG S: -3.76
• 极化表面积: 114.82 Å^2
• 可自由旋转的化学键: 7