3-(4-methanesulfonylphenyl)-5,6-dimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 641979
• 分子式: C14H15NO3S
• 平均质量: 277.3388
• 单一同位素质量: 277.07726435
• SMILES: c1(=O)c(cc(c([nH]1)C)C)c1ccc(S(=O)(=O)C)cc1
• Canonical SMILES: Cc1cc(c2ccc(cc2)S(=O)(=O)C)c(=O)[nH]c1C
• InChI: InChI=1S/C14H15NO3S/c1-9-8-13(14(16)15-10(9)2)11-4-6-12(7-5-11)19(3,17)18/h4-8H,1-3H3,(H,15,16)
• InChIKey: NPQWGXGWXWCNCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methanesulfonylphenyl)-5,6-dimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-(4-methanesulfonylphenyl)-5,6-dimethyl-1H-pyridin-2-one
• 别名: 5,6-dimethyl-3-[4-(methylsulfonyl)phenyl]pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 11.663468
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.970692
• LogD (pH = 7.4): 0.97067124
• Log P: 0.9706922
• 摩尔折射率: 76.6021 cm^3
• 极化性: 29.262543 Å^3
• 极化表面积: 63.24 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.08
• LOG S: -2.15
• 极化表面积: 67.0 Å^2
• 可自由旋转的化学键: 2