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

• ChemBase编号: 742745
• 分子式: C19H15F2N3O3
• 平均质量: 371.3375064
• 单一同位素质量: 371.1081478
• SMILES: c1(c(=O)cc([nH]c1)C)C(=O)NCc1c(Oc2cc(c(cc2)F)F)nccc1
• Canonical SMILES: O=C(c1c[nH]c(cc1=O)C)NCc1cccnc1Oc1ccc(c(c1)F)F
• InChI: InChI=1S/C19H15F2N3O3/c1-11-7-17(25)14(10-23-11)18(26)24-9-12-3-2-6-22-19(12)27-13-4-5-15(20)16(21)8-13/h2-8,10H,9H2,1H3,(H,23,25)(H,24,26)
• InChIKey: CYIIAFWFXHERDI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.100284
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3666852
• LogD (pH = 7.4): 2.3667412
• Log P: 2.3667502
• 摩尔折射率: 95.6715 cm^3
• 极化性: 35.12789 Å^3
• 极化表面积: 80.32 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: 4
• 质子供体: 2
• Log P: 0.92
• LOG S: -2.69
• 极化表面积: 84.08 Å^2
• 可自由旋转的化学键: 5