N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 688226
• 分子式: C12H9N5O5
• 平均质量: 303.23036
• 单一同位素质量: 303.06036841
• SMILES: n1c(onc1CNC(=O)c1cc(=O)[nH]c(=O)[nH]1)c1occc1
• Canonical SMILES: O=c1[nH]c(=O)[nH]c(c1)C(=O)NCc1noc(n1)c1ccco1
• InChI: InChI=1S/C12H9N5O5/c18-9-4-6(14-12(20)16-9)10(19)13-5-8-15-11(22-17-8)7-2-1-3-21-7/h1-4H,5H2,(H,13,19)(H2,14,16,18,20)
• InChIKey: NRTSRVFGDRYNGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2,6-dioxo-1,3-dihydropyrimidine-4-carboxamide
• 别名: N-{[5-(2-furyl)-1,2,4-oxadiazol-3-yl]methyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 146.88 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 7
• 质子供体: 3
• Log P: -1.05
• LOG S: -1.82

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 8.817723
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.47118533
• LogD (pH = 7.4): -0.4871239
• Log P: -0.47097805
• 摩尔折射率: 82.2254 cm^3
• 极化性: 26.57604 Å^3
• 极化表面积: 139.36 Å^2