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

• ChemBase编号: 557881
• 分子式: C14H18N4O4
• 平均质量: 306.31712
• 单一同位素质量: 306.13280508
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N(Cc1onc(c1)CC)C
• Canonical SMILES: CCc1noc(c1)CN(C(=O)Cn1cc(C)c(=O)[nH]c1=O)C
• InChI: InChI=1S/C14H18N4O4/c1-4-10-5-11(22-16-10)7-17(3)12(19)8-18-6-9(2)13(20)15-14(18)21/h5-6H,4,7-8H2,1-3H3,(H,15,20,21)
• InChIKey: UDMSCJCPDYEIBT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.001405
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.27676275
• LogD (pH = 7.4): -0.27781963
• Log P: -0.27674598
• 摩尔折射率: 78.0738 cm^3
• 极化性: 29.27898 Å^3
• 极化表面积: 95.75 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: 1
• Log P: -0.53
• LOG S: -2.29
• 极化表面积: 101.2 Å^2
• 可自由旋转的化学键: 5