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

• ChemBase编号: 770552
• 分子式: C20H18FN3O3
• 平均质量: 367.3736232
• 单一同位素质量: 367.13321967
• SMILES: c1(c([nH]c(cc1=O)C)C)C(=O)NCc1c(Oc2c(F)cccc2)nccc1
• Canonical SMILES: O=C(c1c(C)[nH]c(cc1=O)C)NCc1cccnc1Oc1ccccc1F
• InChI: InChI=1S/C20H18FN3O3/c1-12-10-16(25)18(13(2)24-12)19(26)23-11-14-6-5-9-22-20(14)27-17-8-4-3-7-15(17)21/h3-10H,11H2,1-2H3,(H,23,26)(H,24,25)
• InChIKey: UZFWWBHHPZIHRO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.788166
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.426066
• LogD (pH = 7.4): 2.4261034
• Log P: 2.426121
• 摩尔折射率: 101.2742 cm^3
• 极化性: 37.223793 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: 1.14
• LOG S: -2.85
• 极化表面积: 84.08 Å^2
• 可自由旋转的化学键: 5