N-[(2,3-difluoro-4-methoxyphenyl)methyl]-5,6-dimethylpyridine-3-carboxamide

• ChemBase编号: 583616
• 分子式: C16H16F2N2O2
• 平均质量: 306.3072464
• 单一同位素质量: 306.1179842
• SMILES: c1(C(=O)NCc2c(c(c(cc2)OC)F)F)cc(c(nc1)C)C
• Canonical SMILES: COc1ccc(c(c1F)F)CNC(=O)c1cnc(c(c1)C)C
• InChI: InChI=1S/C16H16F2N2O2/c1-9-6-12(8-19-10(9)2)16(21)20-7-11-4-5-13(22-3)15(18)14(11)17/h4-6,8H,7H2,1-3H3,(H,20,21)
• InChIKey: NDZIJAGMFYSYLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,3-difluoro-4-methoxyphenyl)methyl]-5,6-dimethylpyridine-3-carboxamide
• IUPAC传统名: N-[(2,3-difluoro-4-methoxyphenyl)methyl]-5,6-dimethylpyridine-3-carboxamide
• 别名: N-(2,3-difluoro-4-methoxybenzyl)-5,6-dimethylnicotinamide

理论计算性质

JChem

• Acid pKa: 14.102188
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.249904
• LogD (pH = 7.4): 2.3258204
• Log P: 2.3268871
• 摩尔折射率: 79.0175 cm^3
• 极化性: 29.159733 Å^3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.94
• LOG S: -3.94
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4