N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-2,6-dimethyl-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 747101
• 分子式: C20H17F2N3O3
• 平均质量: 385.3640864
• 单一同位素质量: 385.12379786
• SMILES: c1(c([nH]c(cc1=O)C)C)C(=O)NCc1c(Oc2c(cc(cc2)F)F)nccc1
• Canonical SMILES: Fc1ccc(c(c1)F)Oc1ncccc1CNC(=O)c1c(C)[nH]c(cc1=O)C
• InChI: InChI=1S/C20H17F2N3O3/c1-11-8-16(26)18(12(2)25-11)19(27)24-10-13-4-3-7-23-20(13)28-17-6-5-14(21)9-15(17)22/h3-9H,10H2,1-2H3,(H,24,27)(H,25,26)
• InChIKey: CKBNLBXBESUNIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-2,6-dimethyl-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-2,6-dimethyl-4-oxo-1H-pyridine-3-carboxamide
• 别名: N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-2,6-dimethyl-4-oxo-1,4-dihydropyridine-3-carboxamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 11.778896
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5687675
• LogD (pH = 7.4): 2.568805
• Log P: 2.5688229
• 摩尔折射率: 101.4906 cm^3
• 极化性: 36.9557 Å^3
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.47
• LOG S: -3.27
• 极化表面积: 84.08 Å^2
• 可自由旋转的化学键: 5