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

• ChemBase编号: 663777
• 分子式: C20H20N2O6S
• 平均质量: 416.4476
• 单一同位素质量: 416.10420737
• SMILES: S(=O)(=O)(c1cc(c2c(nc3c(c2)cccc3)OC)cc(C(=O)O)c1)NCCOC
• Canonical SMILES: COCCNS(=O)(=O)c1cc(cc(c1)c1cc2ccccc2nc1OC)C(=O)O
• InChI: InChI=1S/C20H20N2O6S/c1-27-8-7-21-29(25,26)16-10-14(9-15(11-16)20(23)24)17-12-13-5-3-4-6-18(13)22-19(17)28-2/h3-6,9-12,21H,7-8H2,1-2H3,(H,23,24)
• InChIKey: FLEMHRBGUDYCCQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6604888
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.807061
• LogD (pH = 7.4): -0.6708618
• Log P: 2.5202906
• 摩尔折射率: 107.2465 cm^3
• 极化性: 44.223648 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: 2.97
• LOG S: -4.77
• 极化表面积: 114.82 Å^2
• 可自由旋转的化学键: 7