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

• ChemBase编号: 607968
• 分子式: C20H19N3O3
• 平均质量: 349.38316
• 单一同位素质量: 349.14264148
• SMILES: c1(C(=O)NCc2c(Oc3c(cccc3C)C)nccc2)c[nH]c(=O)cc1
• Canonical SMILES: O=C(c1ccc(=O)[nH]c1)NCc1cccnc1Oc1c(C)cccc1C
• InChI: InChI=1S/C20H19N3O3/c1-13-5-3-6-14(2)18(13)26-20-16(7-4-10-21-20)12-23-19(25)15-8-9-17(24)22-11-15/h3-11H,12H2,1-2H3,(H,22,24)(H,23,25)
• InChIKey: BLOLOGRHTGHAKZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -2.81
• 极化表面积: 84.08 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2
• Log P: 1.24

JChem

• 摩尔折射率: 99.8558 cm^3
• 极化性: 37.385654 Å^3
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 10.587998
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.496969
• LogD (pH = 7.4): 2.496787
• Log P: 2.4970374