3-(2,2-dichloroacetyl)-4-hydroxy-5-methyl-1,6-diphenyl-1,2-dihydropyridin-2-one

• ChemBase编号: 85231
• 分子式: C20H15Cl2NO3
• 平均质量: 388.244
• 单一同位素质量: 387.04289871
• SMILES: n1(c2ccccc2)c(=O)c(c(c(c1c1ccccc1)C)O)C(=O)C(Cl)Cl
• Canonical SMILES: ClC(C(=O)c1c(O)c(C)c(n(c1=O)c1ccccc1)c1ccccc1)Cl
• InChI: InChI=1S/C20H15Cl2NO3/c1-12-16(13-8-4-2-5-9-13)23(14-10-6-3-7-11-14)20(26)15(17(12)24)18(25)19(21)22/h2-11,19,24H,1H3
• InChIKey: JDVXJDBMTYJVHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,2-dichloroacetyl)-4-hydroxy-5-methyl-1,6-diphenyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-(2,2-dichloroacetyl)-4-hydroxy-5-methyl-1,6-diphenylpyridin-2-one
• 别名: 3-(2,2-dichloroacetyl)-4-hydroxy-5-methyl-1,6-diphenyl-1,2-dihydropyridin-2-one

登记号

• MDL号: MFCD00832368
• PubChem SID: 162072347
• PubChem CID: 54705697

理论计算性质

• Acid pKa: 5.8535047
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.0799036
• LogD (pH = 7.4): 2.6849716
• Log P: 4.2391458
• 摩尔折射率: 104.1782 cm^3
• 极化性: 39.072933 Å^3
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true