1,3-dimethyl-N-(1,2-oxazol-3-ylmethyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 538302
• 分子式: C11H12N4O4
• 平均质量: 264.23738
• 单一同位素质量: 264.08585488
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)NCc1nocc1)C
• Canonical SMILES: O=c1cc(C(=O)NCc2ccon2)n(c(=O)n1C)C
• InChI: InChI=1S/C11H12N4O4/c1-14-8(5-9(16)15(2)11(14)18)10(17)12-6-7-3-4-19-13-7/h3-5H,6H2,1-2H3,(H,12,17)
• InChIKey: RGTYAQOLVMOROQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-N-(1,2-oxazol-3-ylmethyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: 1,3-dimethyl-N-(1,2-oxazol-3-ylmethyl)-2,6-dioxopyrimidine-4-carboxamide
• 别名: N-(isoxazol-3-ylmethyl)-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.044919
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1930888
• LogD (pH = 7.4): -1.1930887
• Log P: -1.1930885
• 摩尔折射率: 65.3193 cm^3
• 极化性: 23.89775 Å^3
• 极化表面积: 95.75 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: 5
• 质子供体: 1
• Log P: -0.97
• LOG S: -1.61
• 极化表面积: 99.13 Å^2
• 可自由旋转的化学键: 3