3-[(2-methoxyethyl)sulfamoyl]-5-(8-methoxyquinolin-5-yl)benzoic acid

• ChemBase编号: 367387
• 分子式: C20H20N2O6S
• 平均质量: 416.4476
• 单一同位素质量: 416.10420737
• SMILES: S(=O)(=O)(c1cc(c2c3c(nccc3)c(cc2)OC)cc(C(=O)O)c1)NCCOC
• Canonical SMILES: COCCNS(=O)(=O)c1cc(cc(c1)c1ccc(c2c1cccn2)OC)C(=O)O
• InChI: InChI=1S/C20H20N2O6S/c1-27-9-8-22-29(25,26)15-11-13(10-14(12-15)20(23)24)16-5-6-18(28-2)19-17(16)4-3-7-21-19/h3-7,10-12,22H,8-9H2,1-2H3,(H,23,24)
• InChIKey: WJGGOQCBAOVNPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-methoxyethyl)sulfamoyl]-5-(8-methoxyquinolin-5-yl)benzoic acid
• IUPAC传统名: 3-[(2-methoxyethyl)sulfamoyl]-5-(8-methoxyquinolin-5-yl)benzoic acid
• 别名: 3-{[(2-methoxyethyl)amino]sulfonyl}-5-(8-methoxyquinolin-5-yl)benzoic acid

理论计算性质

JChem

• Acid pKa: 3.7113824
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.22883487
• LogD (pH = 7.4): -1.2586789
• Log P: 1.8057628
• 摩尔折射率: 106.933 cm^3
• 极化性: 44.222622 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: 2.52
• LOG S: -4.39
• 极化表面积: 114.82 Å^2
• 可自由旋转的化学键: 7