N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide

• ChemBase编号: 408407
• 分子式: C13H16N4O4
• 平均质量: 292.29054
• 单一同位素质量: 292.11715501
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)NCc1onc(c1)CC)C
• Canonical SMILES: CCc1noc(c1)CNC(=O)Cc1c[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C13H16N4O4/c1-3-9-5-10(21-16-9)7-14-11(18)4-8-6-15-13(20)17(2)12(8)19/h5-6H,3-4,7H2,1-2H3,(H,14,18)(H,15,20)
• InChIKey: ZAVJIVFQIFUCJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide
• IUPAC传统名: N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-(1-methyl-2,6-dioxo-3H-pyrimidin-5-yl)acetamide
• 别名: N-[(3-ethylisoxazol-5-yl)methyl]-2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 10.5580015
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.85408545
• LogD (pH = 7.4): -0.8543767
• Log P: -0.8540784
• 摩尔折射率: 73.3589 cm^3
• 极化性: 27.457764 Å^3
• 极化表面积: 104.54 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: 5
• 质子供体: 2
• Log P: -0.29
• LOG S: -2.39
• 极化表面积: 109.99 Å^2
• 可自由旋转的化学键: 5