7-hydroxy-4-[4-(methylsulfamoyl)phenyl]-2-oxo-1,2,3,4-tetrahydroquinoline-6-carboxylic acid

• ChemBase编号: 831284
• 分子式: C17H16N2O6S
• 平均质量: 376.38374
• 单一同位素质量: 376.07290724
• SMILES: S(=O)(=O)(c1ccc(C2c3c(NC(=O)C2)cc(c(c3)C(=O)O)O)cc1)NC
• Canonical SMILES: CNS(=O)(=O)c1ccc(cc1)C1CC(=O)Nc2c1cc(C(=O)O)c(c2)O
• InChI: InChI=1S/C17H16N2O6S/c1-18-26(24,25)10-4-2-9(3-5-10)11-7-16(21)19-14-8-15(20)13(17(22)23)6-12(11)14/h2-6,8,11,18,20H,7H2,1H3,(H,19,21)(H,22,23)
• InChIKey: VIIFNOMUDYYPGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-hydroxy-4-[4-(methylsulfamoyl)phenyl]-2-oxo-1,2,3,4-tetrahydroquinoline-6-carboxylic acid
• IUPAC传统名: 7-hydroxy-4-[4-(methylsulfamoyl)phenyl]-2-oxo-3,4-dihydro-1H-quinoline-6-carboxylic acid
• 别名: 7-hydroxy-4-{4-[(methylamino)sulfonyl]phenyl}-2-oxo-1,2,3,4-tetrahydroquinoline-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.838588
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -0.8360117
• LogD (pH = 7.4): -1.7203699
• Log P: 1.7711663
• 摩尔折射率: 95.1212 cm^3
• 极化性: 36.075806 Å^3
• 极化表面积: 132.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 4
• Log P: 1.77
• LOG S: -3.45
• 极化表面积: 132.8 Å^2
• 可自由旋转的化学键: 3