3-(chloromethyl)-6-methoxy-1-methyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 121708
• 分子式: C12H12ClNO2
• 平均质量: 237.68218
• 单一同位素质量: 237.05565631
• SMILES: c1(=O)n(c2c(cc1CCl)cc(cc2)OC)C
• Canonical SMILES: COc1ccc2c(c1)cc(c(=O)n2C)CCl
• InChI: InChI=1S/C12H12ClNO2/c1-14-11-4-3-10(16-2)6-8(11)5-9(7-13)12(14)15/h3-6H,7H2,1-2H3
• InChIKey: QUURDNKNDBVDHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(chloromethyl)-6-methoxy-1-methyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-(chloromethyl)-6-methoxy-1-methylquinolin-2-one
• 别名: 3-(chloromethyl)-6-methoxy-1-methylquinolin-2(1H)-one

登记号

• PubChem SID: 162216061
• PubChem CID: 4914635

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.7729082
• LogD (pH = 7.4): 1.7729083
• Log P: 1.7729083
• 摩尔折射率: 64.0411 cm^3
• 极化性: 24.18433 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true