6-[(4-ethoxyphenyl)sulfamoyl]-2-hydroxyquinoline-4-carboxylic acid

• ChemBase编号: 230870
• 分子式: C18H16N2O6S
• 平均质量: 388.39444
• 单一同位素质量: 388.07290724
• SMILES: S(=O)(=O)(c1cc2c(C(=O)O)cc(nc2cc1)O)Nc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)NS(=O)(=O)c1ccc2c(c1)c(cc(n2)O)C(=O)O
• InChI: InChI=1S/C18H16N2O6S/c1-2-26-12-5-3-11(4-6-12)20-27(24,25)13-7-8-16-14(9-13)15(18(22)23)10-17(21)19-16/h3-10,20H,2H2,1H3,(H,19,21)(H,22,23)
• InChIKey: HKSDYVVCYJKCRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(4-ethoxyphenyl)sulfamoyl]-2-hydroxyquinoline-4-carboxylic acid
• IUPAC传统名: 6-[(4-ethoxyphenyl)sulfamoyl]-2-hydroxyquinoline-4-carboxylic acid
• 别名: 6-(4-Ethoxy-phenylsulfamoyl)-2-hydroxy-quinoline-4-carboxylic acid

登记号

• MDL号: MFCD03964637
• PubChem SID: 164286780
• PubChem CID: 2384466

理论计算性质

• Acid pKa: 3.4872053
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 0.76112944
• LogD (pH = 7.4): -0.6879832
• Log P: 2.7661777
• 摩尔折射率: 97.5739 cm^3
• 极化性: 39.138893 Å^3
• 极化表面积: 125.82 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 4.204

产品相关信息

• 纯度: 95%