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

• ChemBase编号: 576034
• 分子式: C18H13ClFN3O3
• 平均质量: 373.7655232
• 单一同位素质量: 373.06294719
• SMILES: c1(cc(c(=O)[nH]c1)Cl)C(=O)NCc1c(Oc2c(F)cccc2)nccc1
• Canonical SMILES: O=C(c1c[nH]c(=O)c(c1)Cl)NCc1cccnc1Oc1ccccc1F
• InChI: InChI=1S/C18H13ClFN3O3/c19-13-8-12(10-23-17(13)25)16(24)22-9-11-4-3-7-21-18(11)26-15-6-2-1-5-14(15)20/h1-8,10H,9H2,(H,22,24)(H,23,25)
• InChIKey: LCDVVWXFEQJGLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-chloro-N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-6-oxo-1H-pyridine-3-carboxamide
• 别名: 5-chloro-N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-6-oxo-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.243487
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2735577
• LogD (pH = 7.4): 2.268208
• Log P: 2.273682
• 摩尔折射率: 94.7811 cm^3
• 极化性: 35.456196 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: 0.52
• LOG S: -2.37
• 极化表面积: 84.08 Å^2
• 可自由旋转的化学键: 5