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

• ChemBase编号: 194513
• 分子式: C14H15NO4
• 平均质量: 261.2732
• 单一同位素质量: 261.10010797
• SMILES: c1(c(=O)n(c2c(c1O)cccc2)C)CC(=O)OCC
• Canonical SMILES: CCOC(=O)Cc1c(O)c2ccccc2n(c1=O)C
• InChI: InChI=1S/C14H15NO4/c1-3-19-12(16)8-10-13(17)9-6-4-5-7-11(9)15(2)14(10)18/h4-7,17H,3,8H2,1-2H3
• InChIKey: ZHXOJBOPFLKMCZ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164250423
• PubChem CID: 54682436

理论计算性质

• Acid pKa: 7.0641427
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.71856815
• LogD (pH = 7.4): 0.23098439
• Log P: 0.73024094
• 摩尔折射率: 70.4286 cm^3
• 极化性: 26.760023 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 4
• 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