N-{[3-(difluoromethoxy)phenyl]methyl}-1,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 331579
• 分子式: C16H16F2N2O3
• 平均质量: 322.3066464
• 单一同位素质量: 322.11289882
• SMILES: c1(c(=O)n(c(cc1)C)C)C(=O)NCc1cc(OC(F)F)ccc1
• Canonical SMILES: FC(Oc1cccc(c1)CNC(=O)c1ccc(n(c1=O)C)C)F
• InChI: InChI=1S/C16H16F2N2O3/c1-10-6-7-13(15(22)20(10)2)14(21)19-9-11-4-3-5-12(8-11)23-16(17)18/h3-8,16H,9H2,1-2H3,(H,19,21)
• InChIKey: CLMVMOYWTWOSPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(difluoromethoxy)phenyl]methyl}-1,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-{[3-(difluoromethoxy)phenyl]methyl}-1,6-dimethyl-2-oxopyridine-3-carboxamide
• 别名: N-[3-(difluoromethoxy)benzyl]-1,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.894207
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9401472
• LogD (pH = 7.4): 1.9401472
• Log P: 1.9401473
• 摩尔折射率: 82.639 cm^3
• 极化性: 30.148087 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.23
• LOG S: -2.6
• 极化表面积: 60.33 Å^2
• 可自由旋转的化学键: 5