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

• ChemBase编号: 357042
• 分子式: C19H16FN3O4
• 平均质量: 369.3464432
• 单一同位素质量: 369.11248423
• SMILES: c1(cc(=O)c(c[nH]1)OC)C(=O)NCc1c(Oc2c(F)cccc2)nccc1
• Canonical SMILES: COc1c[nH]c(cc1=O)C(=O)NCc1cccnc1Oc1ccccc1F
• InChI: InChI=1S/C19H16FN3O4/c1-26-17-11-22-14(9-15(17)24)18(25)23-10-12-5-4-8-21-19(12)27-16-7-3-2-6-13(16)20/h2-9,11H,10H2,1H3,(H,22,24)(H,23,25)
• InChIKey: ULLJKTZAMBOCOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-5-methoxy-4-oxo-1,4-dihydropyridine-2-carboxamide
• IUPAC传统名: N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-5-methoxy-4-oxo-1H-pyridine-2-carboxamide
• 别名: N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-5-methoxy-4-oxo-1,4-dihydropyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.282527
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9282389
• LogD (pH = 7.4): 1.9229777
• Log P: 1.928362
• 摩尔折射率: 97.5856 cm^3
• 极化性: 36.11901 Å^3
• 极化表面积: 89.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.03
• LOG S: -3.18
• 极化表面积: 93.31 Å^2
• 可自由旋转的化学键: 6