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

• ChemBase编号: 588803
• 分子式: C11H16N4O3
• 平均质量: 252.26974
• 单一同位素质量: 252.12224039
• SMILES: N1(C(=O)NCCC1=O)Cc1nc(on1)CC(C)C
• Canonical SMILES: CC(Cc1onc(n1)CN1C(=O)CCNC1=O)C
• InChI: InChI=1S/C11H16N4O3/c1-7(2)5-9-13-8(14-18-9)6-15-10(16)3-4-12-11(15)17/h7H,3-6H2,1-2H3,(H,12,17)
• InChIKey: PJMOKKVAOLUCIX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.859676
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.73956555
• LogD (pH = 7.4): 0.73956406
• Log P: 0.73956555
• 摩尔折射率: 63.5988 cm^3
• 极化性: 23.765352 Å^3
• 极化表面积: 88.33 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: -0.98
• LOG S: -1.51
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 4