ethyl 4-hydroxy-2-oxo-1,2-dihydroquinoline-3-carboxylate

• ChemBase编号: 119170
• 分子式: C12H11NO4
• 平均质量: 233.22004
• 单一同位素质量: 233.06880784
• SMILES: c1(c(c2c([nH]c1=O)cccc2)O)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(=O)[nH]c2c(c1O)cccc2
• InChI: InChI=1S/C12H11NO4/c1-2-17-12(16)9-10(14)7-5-3-4-6-8(7)13-11(9)15/h3-6H,2H2,1H3,(H2,13,14,15)
• InChIKey: LGLPFJDOUVCBNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-hydroxy-2-oxo-1,2-dihydroquinoline-3-carboxylate
• IUPAC传统名: ethyl 4-hydroxy-2-oxo-1H-quinoline-3-carboxylate
• 别名: ethyl 4-hydroxy-2-oxo-1,2-dihydroquinoline-3-carboxylate

登记号

• PubChem SID: 162107348
• PubChem CID: 54684458

理论计算性质

• Acid pKa: 5.6612086
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.93945414
• LogD (pH = 7.4): -0.5458847
• Log P: 1.1668739
• 摩尔折射率: 62.7635 cm^3
• 极化性: 23.094439 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true