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

• ChemBase编号: 765496
• 分子式: C21H21N3O4
• 平均质量: 379.40914
• 单一同位素质量: 379.15320617
• SMILES: c1(c([nH]c(cc1=O)C)C)C(=O)NCc1c(Oc2c(OC)cccc2)nccc1
• Canonical SMILES: COc1ccccc1Oc1ncccc1CNC(=O)c1c(C)[nH]c(cc1=O)C
• InChI: InChI=1S/C21H21N3O4/c1-13-11-16(25)19(14(2)24-13)20(26)23-12-15-7-6-10-22-21(15)28-18-9-5-4-8-17(18)27-3/h4-11H,12H2,1-3H3,(H,23,26)(H,24,25)
• InChIKey: BYEYTOYSKGZYNH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.790318
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1256907
• LogD (pH = 7.4): 2.1257303
• Log P: 2.1257477
• 摩尔折射率: 107.521 cm^3
• 极化性: 40.064217 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: -0.16
• LOG S: -3.14
• 极化表面积: 93.31 Å^2
• 可自由旋转的化学键: 6