1,3-dimethyl-2,6-dioxo-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 862537
• 分子式: C17H16N4O4
• 平均质量: 340.33334
• 单一同位素质量: 340.11715501
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)NCc1nc(oc1)c1ccccc1)C
• Canonical SMILES: O=c1cc(C(=O)NCc2coc(n2)c2ccccc2)n(c(=O)n1C)C
• InChI: InChI=1S/C17H16N4O4/c1-20-13(8-14(22)21(2)17(20)24)15(23)18-9-12-10-25-16(19-12)11-6-4-3-5-7-11/h3-8,10H,9H2,1-2H3,(H,18,23)
• InChIKey: NENSTGANPQNMMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-2,6-dioxo-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: 1,3-dimethyl-2,6-dioxo-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]pyrimidine-4-carboxamide
• 别名: 1,3-dimethyl-2,6-dioxo-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1,2,3,6-tetrahydro-4-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.517166
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.40902668
• LogD (pH = 7.4): 0.4090277
• Log P: 0.40902773
• 摩尔折射率: 99.6883 cm^3
• 极化性: 34.02191 Å^3
• 极化表面积: 95.75 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.31
• LOG S: -2.8
• 极化表面积: 99.13 Å^2
• 可自由旋转的化学键: 4