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

• ChemBase编号: 365095
• 分子式: C21H21N3O4
• 平均质量: 379.40914
• 单一同位素质量: 379.15320617
• SMILES: c1(c(=O)n(c(cc1)C)C)C(=O)NCc1c(Oc2c(OC)cccc2)nccc1
• Canonical SMILES: COc1ccccc1Oc1ncccc1CNC(=O)c1ccc(n(c1=O)C)C
• InChI: InChI=1S/C21H21N3O4/c1-14-10-11-16(21(26)24(14)2)19(25)23-13-15-7-6-12-22-20(15)28-18-9-5-4-8-17(18)27-3/h4-12H,13H2,1-3H3,(H,23,25)
• InChIKey: KEAUJTCDAPRQBF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.51342
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8904046
• LogD (pH = 7.4): 1.8904606
• Log P: 1.8904613
• 摩尔折射率: 107.0275 cm^3
• 极化性: 40.064217 Å^3
• 极化表面积: 80.76 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: 1
• Log P: 0.01
• LOG S: -3.29
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 6