N-(4,6-dimethyl-2-oxo-1,2-dihydropyridin-1-yl)-5-phenyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 703982
• 分子式: C17H15N3O3
• 平均质量: 309.3193
• 单一同位素质量: 309.11134136
• SMILES: n1(c(=O)cc(cc1C)C)NC(=O)c1noc(c1)c1ccccc1
• Canonical SMILES: Cc1cc(C)n(c(=O)c1)NC(=O)c1noc(c1)c1ccccc1
• InChI: InChI=1S/C17H15N3O3/c1-11-8-12(2)20(16(21)9-11)18-17(22)14-10-15(23-19-14)13-6-4-3-5-7-13/h3-10H,1-2H3,(H,18,22)
• InChIKey: JPGJEBQOZZNSPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4,6-dimethyl-2-oxo-1,2-dihydropyridin-1-yl)-5-phenyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-(2,4-dimethyl-6-oxopyridin-1-yl)-5-phenyl-1,2-oxazole-3-carboxamide
• 别名: N-(4,6-dimethyl-2-oxopyridin-1(2H)-yl)-5-phenylisoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.078819
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0446432
• LogD (pH = 7.4): 2.044635
• Log P: 2.0446432
• 摩尔折射率: 87.7665 cm^3
• 极化性: 32.996338 Å^3
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.61
• LOG S: -2.83
• 极化表面积: 77.13 Å^2
• 可自由旋转的化学键: 3