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

• ChemBase编号: 311159
• 分子式: C14H13BrClNO
• 平均质量: 326.61612
• 单一同位素质量: 324.98690372
• SMILES: c12c(c(c(nc1ccc(c2)Br)C)CCC(=O)C)Cl
• Canonical SMILES: CC(=O)CCc1c(C)nc2c(c1Cl)cc(cc2)Br
• InChI: InChI=1S/C14H13BrClNO/c1-8(18)3-5-11-9(2)17-13-6-4-10(15)7-12(13)14(11)16/h4,6-7H,3,5H2,1-2H3
• InChIKey: UXTJVRBASMVHGG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 27311-88-2
• MDL号: MFCD01143185

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.0453906
• LogD (pH = 7.4): 4.04699
• Log P: 4.0470104
• 摩尔折射率: 76.4581 cm^3
• 极化性: 30.738464 Å^3
• 极化表面积: 29.96 Å^2