5,6-dimethyl-2-oxo-N-[(2-phenoxypyridin-3-yl)methyl]-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 603590
• 分子式: C20H19N3O3
• 平均质量: 349.38316
• 单一同位素质量: 349.14264148
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)NCc1c(Oc2ccccc2)nccc1
• Canonical SMILES: O=C(c1cc(C)c([nH]c1=O)C)NCc1cccnc1Oc1ccccc1
• InChI: InChI=1S/C20H19N3O3/c1-13-11-17(19(25)23-14(13)2)18(24)22-12-15-7-6-10-21-20(15)26-16-8-4-3-5-9-16/h3-11H,12H2,1-2H3,(H,22,24)(H,23,25)
• InChIKey: OTDUWPNEBNVHOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-2-oxo-N-[(2-phenoxypyridin-3-yl)methyl]-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 5,6-dimethyl-2-oxo-N-[(2-phenoxypyridin-3-yl)methyl]-1H-pyridine-3-carboxamide
• 别名: 5,6-dimethyl-2-oxo-N-[(2-phenoxy-3-pyridinyl)methyl]-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.003408
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.067751
• LogD (pH = 7.4): 2.0677211
• Log P: 2.067818
• 摩尔折射率: 99.9496 cm^3
• 极化性: 37.53695 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.25
• LOG S: -5.54
• 极化表面积: 84.08 Å^2
• 可自由旋转的化学键: 5