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

• ChemBase编号: 469027
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: c1(cn(c(=O)cc1)C)C(=O)NCc1c(Oc2c(cccc2C)C)nccc1
• Canonical SMILES: O=C(c1ccc(=O)n(c1)C)NCc1cccnc1Oc1c(C)cccc1C
• InChI: InChI=1S/C21H21N3O3/c1-14-6-4-7-15(2)19(14)27-21-16(8-5-11-22-21)12-23-20(26)17-9-10-18(25)24(3)13-17/h4-11,13H,12H2,1-3H3,(H,23,26)
• InChIKey: QRNGFXKKVIGOMV-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-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-1-methyl-6-oxopyridine-3-carboxamide
• 别名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-1-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.942582
• 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