N-(4,6-dimethyl-2-oxo-1,2-dihydropyridin-1-yl)-2,4-difluoro-3-methoxybenzamide

• ChemBase编号: 579623
• 分子式: C15H14F2N2O3
• 平均质量: 308.2800664
• 单一同位素质量: 308.09724876
• SMILES: n1(c(=O)cc(cc1C)C)NC(=O)c1c(c(c(cc1)F)OC)F
• Canonical SMILES: COc1c(F)ccc(c1F)C(=O)Nn1c(C)cc(cc1=O)C
• InChI: InChI=1S/C15H14F2N2O3/c1-8-6-9(2)19(12(20)7-8)18-15(21)10-4-5-11(16)14(22-3)13(10)17/h4-7H,1-3H3,(H,18,21)
• InChIKey: KEYQCCINLCYWPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4,6-dimethyl-2-oxo-1,2-dihydropyridin-1-yl)-2,4-difluoro-3-methoxybenzamide
• IUPAC传统名: N-(2,4-dimethyl-6-oxopyridin-1-yl)-2,4-difluoro-3-methoxybenzamide
• 别名: N-(4,6-dimethyl-2-oxopyridin-1(2H)-yl)-2,4-difluoro-3-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 10.091956
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8547437
• LogD (pH = 7.4): 1.8539724
• Log P: 1.8547536
• 摩尔折射率: 78.5788 cm^3
• 极化性: 28.067064 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.8
• LOG S: -2.99
• 极化表面积: 60.33 Å^2
• 可自由旋转的化学键: 3