N-(4,6-dimethyl-2-oxo-1,2-dihydropyridin-1-yl)-2-(3-methyl-1,2-oxazol-5-yl)acetamide

• ChemBase编号: 718087
• 分子式: C13H15N3O3
• 平均质量: 261.2765
• 单一同位素质量: 261.11134136
• SMILES: n1(c(=O)cc(cc1C)C)NC(=O)Cc1onc(c1)C
• Canonical SMILES: Cc1noc(c1)CC(=O)Nn1c(C)cc(cc1=O)C
• InChI: InChI=1S/C13H15N3O3/c1-8-4-10(3)16(13(18)5-8)14-12(17)7-11-6-9(2)15-19-11/h4-6H,7H2,1-3H3,(H,14,17)
• InChIKey: GONULXCGADHRIU-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)-2-(3-methyl-1,2-oxazol-5-yl)acetamide
• IUPAC传统名: N-(2,4-dimethyl-6-oxopyridin-1-yl)-2-(3-methyl-1,2-oxazol-5-yl)acetamide
• 别名: N-(4,6-dimethyl-2-oxopyridin-1(2H)-yl)-2-(3-methylisoxazol-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 9.355501
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.12304456
• LogD (pH = 7.4): 0.11886626
• Log P: 0.12310303
• 摩尔折射率: 71.6452 cm^3
• 极化性: 25.909842 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: 0.19
• LOG S: -2.58
• 极化表面积: 77.13 Å^2
• 可自由旋转的化学键: 3