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

• ChemBase编号: 661507
• 分子式: C19H15F2N3O3
• 平均质量: 371.3375064
• 单一同位素质量: 371.1081478
• SMILES: c1(cn(c(=O)cc1)C)C(=O)NCc1c(Oc2c(cc(cc2)F)F)nccc1
• Canonical SMILES: Fc1ccc(c(c1)F)Oc1ncccc1CNC(=O)c1ccc(=O)n(c1)C
• InChI: InChI=1S/C19H15F2N3O3/c1-24-11-13(4-7-17(24)25)18(26)23-10-12-3-2-8-22-19(12)27-16-6-5-14(20)9-15(16)21/h2-9,11H,10H2,1H3,(H,23,26)
• InChIKey: YEKAYWUAAYHXQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.468091
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9792191
• LogD (pH = 7.4): 1.9792736
• Log P: 1.9792745
• 摩尔折射率: 95.1029 cm^3
• 极化性: 35.13003 Å^3
• 极化表面积: 71.53 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: 1
• Log P: 1.01
• LOG S: -2.77
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 5