2-hydroxy-6-[(2-methoxyphenyl)sulfamoyl]quinoline-4-carboxylic acid

• ChemBase编号: 228687
• 分子式: C17H14N2O6S
• 平均质量: 374.36786
• 单一同位素质量: 374.05725718
• SMILES: S(=O)(=O)(Nc1c(OC)cccc1)c1cc2c(C(=O)O)cc(nc2cc1)O
• Canonical SMILES: COc1ccccc1NS(=O)(=O)c1ccc2c(c1)c(cc(n2)O)C(=O)O
• InChI: InChI=1S/C17H14N2O6S/c1-25-15-5-3-2-4-14(15)19-26(23,24)10-6-7-13-11(8-10)12(17(21)22)9-16(20)18-13/h2-9,19H,1H3,(H,18,20)(H,21,22)
• InChIKey: UZKATCMZSZQUCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-6-[(2-methoxyphenyl)sulfamoyl]quinoline-4-carboxylic acid
• IUPAC传统名: 2-hydroxy-6-[(2-methoxyphenyl)sulfamoyl]quinoline-4-carboxylic acid
• 别名: 2-Hydroxy-6-(2-methoxy-phenylsulfamoyl)-quinoline-4-carboxylic acid

登记号

• MDL号: MFCD03478292
• PubChem SID: 164284597
• PubChem CID: 3833551

理论计算性质

• Acid pKa: 3.4870517
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 0.39503086
• LogD (pH = 7.4): -1.3737329
• Log P: 2.4093697
• 摩尔折射率: 92.8253 cm^3
• 极化性: 37.30771 Å^3
• 极化表面积: 125.82 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 3.675

产品相关信息

• 纯度: 95%