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

• ChemBase编号: 327048
• 分子式: C21H21N3O4
• 平均质量: 379.40914
• 单一同位素质量: 379.15320617
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)NCc1c(Oc2c(OC)cccc2)nccc1
• Canonical SMILES: COc1ccccc1Oc1ncccc1CNC(=O)c1c(C)cc([nH]c1=O)C
• InChI: InChI=1S/C21H21N3O4/c1-13-11-14(2)24-20(26)18(13)19(25)23-12-15-7-6-10-22-21(15)28-17-9-5-4-8-16(17)27-3/h4-11H,12H2,1-3H3,(H,23,25)(H,24,26)
• InChIKey: OMVFIRDGKRGOBD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.034707
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9100887
• LogD (pH = 7.4): 1.9100566
• Log P: 1.9101466
• 摩尔折射率: 106.4128 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: 0.21
• LOG S: -3.46
• 极化表面积: 93.31 Å^2
• 可自由旋转的化学键: 6