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

• ChemBase编号: 343563
• 分子式: C16H16N4O4
• 平均质量: 328.32264
• 单一同位素质量: 328.11715501
• SMILES: C1(=O)N(c2c(c3nc(no3)C3COCC3)cccc2)CCC(=O)N1
• Canonical SMILES: O=C1CCN(C(=O)N1)c1ccccc1c1onc(n1)C1COCC1
• InChI: InChI=1S/C16H16N4O4/c21-13-5-7-20(16(22)17-13)12-4-2-1-3-11(12)15-18-14(19-24-15)10-6-8-23-9-10/h1-4,10H,5-9H2,(H,17,21,22)
• InChIKey: WEDSYJPYDQNDRX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.124111
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.203069
• LogD (pH = 7.4): 1.2029887
• Log P: 1.20307
• 摩尔折射率: 94.7576 cm^3
• 极化性: 32.09668 Å^3
• 极化表面积: 97.56 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: 6
• 质子供体: 1
• Log P: -1.01
• LOG S: -2.04
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 3