3-(2,2-dichloroacetyl)-4-hydroxy-1-methyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 83875
• 分子式: C12H9Cl2NO3
• 平均质量: 286.11076
• 单一同位素质量: 284.99594851
• SMILES: n1(c(=O)c(c(c2ccccc12)O)C(=O)C(Cl)Cl)C
• Canonical SMILES: ClC(C(=O)c1c(O)c2ccccc2n(c1=O)C)Cl
• InChI: InChI=1S/C12H9Cl2NO3/c1-15-7-5-3-2-4-6(7)9(16)8(12(15)18)10(17)11(13)14/h2-5,11,16H,1H3
• InChIKey: HUCBJFXGPSSFIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,2-dichloroacetyl)-4-hydroxy-1-methyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-(2,2-dichloroacetyl)-4-hydroxy-1-methylquinolin-2-one
• 别名: 3-(2,2-dichloroacetyl)-4-hydroxy-1-methyl-1,2-dihydroquinolin-2-one

登记号

• MDL号: MFCD00203664
• PubChem SID: 162070992
• PubChem CID: 54695834

理论计算性质

• Acid pKa: 5.35252
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5259591
• LogD (pH = 7.4): -0.07889777
• Log P: 1.9060584
• 摩尔折射率: 69.8886 cm^3
• 极化性: 26.146746 Å^3
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true