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

• ChemBase编号: 611498
• 分子式: C14H17N3O3
• 平均质量: 275.30308
• 单一同位素质量: 275.12699142
• SMILES: n1(c(=O)cc(cc1C)C)NC(=O)c1c(onc1CC)C
• Canonical SMILES: CCc1noc(c1C(=O)Nn1c(C)cc(cc1=O)C)C
• InChI: InChI=1S/C14H17N3O3/c1-5-11-13(10(4)20-16-11)14(19)15-17-9(3)6-8(2)7-12(17)18/h6-7H,5H2,1-4H3,(H,15,19)
• InChIKey: KKDFEOHKISNEML-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)-3-ethyl-5-methyl-1,2-oxazole-4-carboxamide
• IUPAC传统名: N-(2,4-dimethyl-6-oxopyridin-1-yl)-3-ethyl-5-methyl-1,2-oxazole-4-carboxamide
• 别名: N-(4,6-dimethyl-2-oxo-1(2H)-pyridinyl)-3-ethyl-5-methyl-4-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 10.764501
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1230251
• LogD (pH = 7.4): 1.1228675
• Log P: 1.1230336
• 摩尔折射率: 77.4929 cm^3
• 极化性: 27.465252 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: 0.89
• LOG S: -3.08
• 极化表面积: 77.13 Å^2
• 可自由旋转的化学键: 2