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

• ChemBase编号: 438256
• 分子式: C20H17F2N3O3
• 平均质量: 385.3640864
• 单一同位素质量: 385.12379786
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)NCc1c(Oc2cc(c(cc2)F)F)nccc1
• Canonical SMILES: O=C(c1c(C)cc([nH]c1=O)C)NCc1cccnc1Oc1ccc(c(c1)F)F
• InChI: InChI=1S/C20H17F2N3O3/c1-11-8-12(2)25-19(27)17(11)18(26)24-10-13-4-3-7-23-20(13)28-14-5-6-15(21)16(22)9-14/h3-9H,10H2,1-2H3,(H,24,26)(H,25,27)
• InChIKey: NLUQAQFKVAOMAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.032622
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3531556
• LogD (pH = 7.4): 2.3531313
• Log P: 2.3532217
• 摩尔折射率: 100.3824 cm^3
• 极化性: 36.953552 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: 1.88
• LOG S: -3.62
• 极化表面积: 84.08 Å^2
• 可自由旋转的化学键: 5