7-hydroxy-4-(1-methyl-2-oxo-1,2-dihydroquinolin-3-yl)-2-oxo-1,2,3,4-tetrahydroquinoline-6-carboxylic acid

• ChemBase编号: 652092
• 分子式: C20H16N2O5
• 平均质量: 364.35144
• 单一同位素质量: 364.10592162
• SMILES: c1(c(=O)n(c2c(c1)cccc2)C)C1c2c(NC(=O)C1)cc(c(c2)C(=O)O)O
• Canonical SMILES: O=C1Nc2cc(O)c(cc2C(C1)c1cc2ccccc2n(c1=O)C)C(=O)O
• InChI: InChI=1S/C20H16N2O5/c1-22-16-5-3-2-4-10(16)6-13(19(22)25)11-8-18(24)21-15-9-17(23)14(20(26)27)7-12(11)15/h2-7,9,11,23H,8H2,1H3,(H,21,24)(H,26,27)
• InChIKey: WTXXJPAFXYYKLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-hydroxy-4-(1-methyl-2-oxo-1,2-dihydroquinolin-3-yl)-2-oxo-1,2,3,4-tetrahydroquinoline-6-carboxylic acid
• IUPAC传统名: 7-hydroxy-4-(1-methyl-2-oxoquinolin-3-yl)-2-oxo-3,4-dihydro-1H-quinoline-6-carboxylic acid
• 别名: 7'-hydroxy-1-methyl-2,2'-dioxo-1,1',2,2',3',4'-hexahydro-3,4'-biquinoline-6'-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.8386104
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.2957326
• LogD (pH = 7.4): -1.1793561
• Log P: 2.311551
• 摩尔折射率: 99.7196 cm^3
• 极化性: 36.55124 Å^3
• 极化表面积: 106.94 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.14
• LOG S: -3.69
• 极化表面积: 108.63 Å^2
• 可自由旋转的化学键: 2