4-(4,8-dichloro-2-methylquinolin-3-yl)butan-2-one

• ChemBase编号: 311215
• 分子式: C14H13Cl2NO
• 平均质量: 282.16512
• 单一同位素质量: 281.0374194
• SMILES: n1c2c(c(c(c1C)CCC(=O)C)Cl)cccc2Cl
• Canonical SMILES: CC(=O)CCc1c(C)nc2c(c1Cl)cccc2Cl
• InChI: InChI=1S/C14H13Cl2NO/c1-8(18)6-7-10-9(2)17-14-11(13(10)16)4-3-5-12(14)15/h3-5H,6-7H2,1-2H3
• InChIKey: MOKWWJGOBBVWHO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 64375-69-5
• MDL号: MFCD00484450

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.88196
• LogD (pH = 7.4): 3.8822982
• Log P: 3.8823025
• 摩尔折射率: 73.6401 cm^3
• 极化性: 29.903622 Å^3
• 极化表面积: 29.96 Å^2