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

• ChemBase编号: 407207
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: c1(=O)cc(C(=O)NCc2c(Oc3c(cccc3C)C)nccc2)ccn1C
• Canonical SMILES: O=C(c1ccn(c(=O)c1)C)NCc1cccnc1Oc1c(C)cccc1C
• InChI: InChI=1S/C21H21N3O3/c1-14-6-4-7-15(2)19(14)27-21-17(8-5-10-22-21)13-23-20(26)16-9-11-24(3)18(25)12-16/h4-12H,13H2,1-3H3,(H,23,26)
• InChIKey: HOKTVMHCHXUXKB-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-4-carboxamide
• IUPAC传统名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-1-methyl-2-oxopyridine-4-carboxamide
• 别名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-1-methyl-2-oxo-1,2-dihydropyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.958271
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7206483
• LogD (pH = 7.4): 2.7207127
• Log P: 2.7207134
• 摩尔折射率: 104.7525 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: 1.59
• LOG S: -3.21
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 5