4-(4-chloro-6-methoxy-2-methylquinolin-3-yl)butan-2-one

• ChemBase编号: 311155
• 分子式: C15H16ClNO2
• 平均质量: 277.74604
• 单一同位素质量: 277.08695644
• SMILES: c12c(c(c(nc1ccc(c2)OC)C)CCC(=O)C)Cl
• Canonical SMILES: COc1ccc2c(c1)c(Cl)c(c(n2)C)CCC(=O)C
• InChI: InChI=1S/C15H16ClNO2/c1-9(18)4-6-12-10(2)17-14-7-5-11(19-3)8-13(14)15(12)16/h5,7-8H,4,6H2,1-3H3
• InChIKey: WFVYBTVDLFICII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-chloro-6-methoxy-2-methylquinolin-3-yl)butan-2-one
• IUPAC传统名: 4-(4-chloro-6-methoxy-2-methylquinolin-3-yl)butan-2-one
• 别名: 4-(4-chloro-6-methoxy-2-methylquinolin-3-yl)butan-2-one

登记号

• CAS号: 64375-68-4
• MDL号: MFCD00430654

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1066234
• LogD (pH = 7.4): 3.1204078
• Log P: 3.1205866
• 摩尔折射率: 75.2985 cm^3
• 极化性: 30.530115 Å^3
• 极化表面积: 39.19 Å^2