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

• ChemBase编号: 751954
• 分子式: C20H19N3O4
• 平均质量: 365.38256
• 单一同位素质量: 365.1375561
• SMILES: c1(c(=O)cc([nH]c1)C)C(=O)NCc1c(Oc2c(OC)cccc2)nccc1
• Canonical SMILES: COc1ccccc1Oc1ncccc1CNC(=O)c1c[nH]c(cc1=O)C
• InChI: InChI=1S/C20H19N3O4/c1-13-10-16(24)15(12-22-13)19(25)23-11-14-6-5-9-21-20(14)27-18-8-4-3-7-17(18)26-2/h3-10,12H,11H2,1-2H3,(H,22,24)(H,23,25)
• InChIKey: VKSMXUHMNIJDCJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.129474
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9236182
• LogD (pH = 7.4): 1.9236666
• Log P: 1.9236751
• 摩尔折射率: 101.7019 cm^3
• 极化性: 38.226208 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: -0.75
• LOG S: -2.53
• 极化表面积: 93.31 Å^2
• 可自由旋转的化学键: 6