3-{[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl}-1,3-diazinane-2,4-dione

• ChemBase编号: 499527
• 分子式: C14H14N4O3
• 平均质量: 286.28596
• 单一同位素质量: 286.10659033
• SMILES: N1(C(=O)NCCC1=O)Cc1nc(on1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1onc(n1)CN1C(=O)CCNC1=O
• InChI: InChI=1S/C14H14N4O3/c1-9-2-4-10(5-3-9)13-16-11(17-21-13)8-18-12(19)6-7-15-14(18)20/h2-5H,6-8H2,1H3,(H,15,20)
• InChIKey: OZWAQFQXAUYICI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl}-1,3-diazinane-2,4-dione
• IUPAC传统名: 3-{[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl}-1,3-diazinane-2,4-dione
• 别名: 3-{[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl}dihydropyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 13.025761
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7055721
• LogD (pH = 7.4): 1.7055712
• Log P: 1.7055721
• 摩尔折射率: 85.5244 cm^3
• 极化性: 28.4273 Å^3
• 极化表面积: 88.33 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: 0.26
• LOG S: -2.82
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 3