4-(4-chloro-2,8-dimethylquinolin-3-yl)butan-2-one

• ChemBase编号: 311217
• 分子式: C15H16ClNO
• 平均质量: 261.74664
• 单一同位素质量: 261.09204182
• SMILES: n1c2c(c(c(c1C)CCC(=O)C)Cl)cccc2C
• Canonical SMILES: CC(=O)CCc1c(C)nc2c(c1Cl)cccc2C
• InChI: InChI=1S/C15H16ClNO/c1-9-5-4-6-13-14(16)12(8-7-10(2)18)11(3)17-15(9)13/h4-6H,7-8H2,1-3H3
• InChIKey: OHOJJBSFDXFRIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-chloro-2,8-dimethylquinolin-3-yl)butan-2-one
• IUPAC传统名: 4-(4-chloro-2,8-dimethylquinolin-3-yl)butan-2-one
• 别名: 4-(4-chloro-2,8-dimethylquinolin-3-yl)butan-2-one

登记号

• CAS号: 309721-18-4
• MDL号: MFCD01565609

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.779736
• LogD (pH = 7.4): 3.7915268
• Log P: 3.7916791
• 摩尔折射率: 73.8765 cm^3
• 极化性: 29.791204 Å^3
• 极化表面积: 29.96 Å^2