N-methyl-2,6-dioxo-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 706893
• 分子式: C16H14N4O4
• 平均质量: 326.30676
• 单一同位素质量: 326.10150495
• SMILES: c1(cc(=O)[nH]c(=O)[nH]1)C(=O)N(Cc1cc(no1)c1ccccc1)C
• Canonical SMILES: O=c1[nH]c(=O)[nH]c(c1)C(=O)N(Cc1onc(c1)c1ccccc1)C
• InChI: InChI=1S/C16H14N4O4/c1-20(15(22)13-8-14(21)18-16(23)17-13)9-11-7-12(19-24-11)10-5-3-2-4-6-10/h2-8H,9H2,1H3,(H2,17,18,21,23)
• InChIKey: CDKUZVYTRJGUGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2,6-dioxo-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: N-methyl-2,6-dioxo-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1,3-dihydropyrimidine-4-carboxamide
• 别名: N-methyl-2,6-dioxo-N-[(3-phenyl-5-isoxazolyl)methyl]-1,2,3,6-tetrahydro-4-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 8.813523
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.4546312
• LogD (pH = 7.4): 0.43858695
• Log P: 0.45484033
• 摩尔折射率: 85.5865 cm^3
• 极化性: 32.842163 Å^3
• 极化表面积: 104.54 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: 2
• Log P: -0.51
• LOG S: -2.45
• 极化表面积: 112.06 Å^2
• 可自由旋转的化学键: 4