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

• ChemBase编号: 311158
• 分子式: C14H14ClNO
• 平均质量: 247.72006
• 单一同位素质量: 247.07639175
• SMILES: c1(c(c2c(nc1C)cccc2)Cl)CCC(=O)C
• Canonical SMILES: CC(=O)CCc1c(C)nc2c(c1Cl)cccc2
• InChI: InChI=1S/C14H14ClNO/c1-9(17)7-8-11-10(2)16-13-6-4-3-5-12(13)14(11)15/h3-6H,7-8H2,1-2H3
• InChIKey: RJNCBNFDDJUWAS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 61640-16-2
• MDL号: MFCD00484448

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.2657044
• LogD (pH = 7.4): 3.2780974
• Log P: 3.2782578
• 摩尔折射率: 68.8353 cm^3
• 极化性: 28.027151 Å^3
• 极化表面积: 29.96 Å^2