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

• ChemBase编号: 742845
• 分子式: C18H13F2N3O3
• 平均质量: 357.3109264
• 单一同位素质量: 357.09249773
• SMILES: c1(C(=O)NCc2c(Oc3c(cc(cc3)F)F)nccc2)c[nH]c(=O)cc1
• Canonical SMILES: Fc1ccc(c(c1)F)Oc1ncccc1CNC(=O)c1ccc(=O)[nH]c1
• InChI: InChI=1S/C18H13F2N3O3/c19-13-4-5-15(14(20)8-13)26-18-12(2-1-7-21-18)10-23-17(25)11-3-6-16(24)22-9-11/h1-9H,10H2,(H,22,24)(H,23,25)
• InChIKey: VISHPWDRRDPFTP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.58732
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.75554
• LogD (pH = 7.4): 1.755348
• Log P: 1.7555985
• 摩尔折射率: 90.2062 cm^3
• 极化性: 33.306217 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: 0.66
• LOG S: -2.37
• 极化表面积: 84.08 Å^2
• 可自由旋转的化学键: 5