ethyl 3-(4-hydroxy-2-oxo-1,2-dihydroquinolin-3-yl)-3-(1-methyl-2-oxo-1,2-dihydroquinolin-3-yl)propanoate

• ChemBase编号: 225923
• 分子式: C24H22N2O5
• 平均质量: 418.44188
• 单一同位素质量: 418.15287181
• SMILES: c1(c(c2c([nH]c1=O)cccc2)O)C(c1c(=O)n(c2c(c1)cccc2)C)CC(=O)OCC
• Canonical SMILES: CCOC(=O)CC(c1cc2ccccc2n(c1=O)C)c1c(=O)[nH]c2c(c1O)cccc2
• InChI: InChI=1S/C24H22N2O5/c1-3-31-20(27)13-16(17-12-14-8-4-7-11-19(14)26(2)24(17)30)21-22(28)15-9-5-6-10-18(15)25-23(21)29/h4-12,16H,3,13H2,1-2H3,(H2,25,28,29)
• InChIKey: XFRIUQMLILGCBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-(4-hydroxy-2-oxo-1,2-dihydroquinolin-3-yl)-3-(1-methyl-2-oxo-1,2-dihydroquinolin-3-yl)propanoate
• IUPAC传统名: ethyl 3-(4-hydroxy-2-oxo-1H-quinolin-3-yl)-3-(1-methyl-2-oxoquinolin-3-yl)propanoate

登记号

• PubChem SID: 164281833
• PubChem CID: 71691929

理论计算性质

• Acid pKa: 7.118609
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0913432
• LogD (pH = 7.4): 1.63874
• Log P: 2.1016583
• 摩尔折射率: 118.2103 cm^3
• 极化性: 44.00422 Å^3
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds