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

• ChemBase编号: 566766
• 分子式: C18H12ClF2N3O3
• 平均质量: 391.7559864
• 单一同位素质量: 391.05352538
• SMILES: c1(cc(c(=O)[nH]c1)Cl)C(=O)NCc1c(Oc2c(cc(cc2)F)F)nccc1
• Canonical SMILES: Fc1ccc(c(c1)F)Oc1ncccc1CNC(=O)c1c[nH]c(=O)c(c1)Cl
• InChI: InChI=1S/C18H12ClF2N3O3/c19-13-6-11(9-24-17(13)26)16(25)23-8-10-2-1-5-22-18(10)27-15-4-3-12(20)7-14(15)21/h1-7,9H,8H2,(H,23,25)(H,24,26)
• InChIKey: WMKXSRUZTWULPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-chloro-N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-6-oxo-1H-pyridine-3-carboxamide
• 别名: 5-chloro-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: 9.243323
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4162593
• LogD (pH = 7.4): 2.410908
• Log P: 2.4163842
• 摩尔折射率: 94.9975 cm^3
• 极化性: 35.229713 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: 0.85
• LOG S: -2.78
• 极化表面积: 84.08 Å^2
• 可自由旋转的化学键: 5