methyl 2-(6-chloro-4-oxo-1,4-dihydroquinolin-1-yl)acetate

• ChemBase编号: 124165
• 分子式: C12H10ClNO3
• 平均质量: 251.6657
• 单一同位素质量: 251.03492087
• SMILES: n1(c2c(c(=O)cc1)cc(cc2)Cl)CC(=O)OC
• Canonical SMILES: COC(=O)Cn1ccc(=O)c2c1ccc(c2)Cl
• InChI: InChI=1S/C12H10ClNO3/c1-17-12(16)7-14-5-4-11(15)9-6-8(13)2-3-10(9)14/h2-6H,7H2,1H3
• InChIKey: XJJMQPAJFPCYDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(6-chloro-4-oxo-1,4-dihydroquinolin-1-yl)acetate
• IUPAC传统名: methyl 2-(6-chloro-4-oxoquinolin-1-yl)acetate
• 别名: methyl 2-(6-chloro-4-oxoquinolin-1(4H)-yl)acetate

登记号

• PubChem SID: 162218518
• PubChem CID: 43840133

理论计算性质

• Acid pKa: 16.54031
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0137844
• LogD (pH = 7.4): 2.0137844
• Log P: 2.0137844
• 摩尔折射率: 64.912 cm^3
• 极化性: 24.28182 Å^3
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true