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

• ChemBase编号: 725310
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: c1(c(=O)n(ccc1)C)C(=O)NCc1c(Oc2c(cccc2C)C)nccc1
• Canonical SMILES: O=C(c1cccn(c1=O)C)NCc1cccnc1Oc1c(C)cccc1C
• InChI: InChI=1S/C21H21N3O3/c1-14-7-4-8-15(2)18(14)27-20-16(9-5-11-22-20)13-23-19(25)17-10-6-12-24(3)21(17)26/h4-12H,13H2,1-3H3,(H,23,25)
• InChIKey: GTAFTDGXFKVHCS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.731059
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8728378
• LogD (pH = 7.4): 2.872902
• Log P: 2.8729026
• 摩尔折射率: 104.8276 cm^3
• 极化性: 39.225918 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.63
• LOG S: -3.24
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 5