5-(furan-2-yl)-3-{[2-(oxolan-3-yl)-1H-imidazol-1-yl]methyl}-1,2,4-oxadiazole

• ChemBase编号: 818972
• 分子式: C14H14N4O3
• 平均质量: 286.28596
• 单一同位素质量: 286.10659033
• SMILES: n1c(onc1Cn1c(ncc1)C1COCC1)c1occc1
• Canonical SMILES: C1OCC(C1)c1nccn1Cc1noc(n1)c1ccco1
• InChI: InChI=1S/C14H14N4O3/c1-2-11(20-6-1)14-16-12(17-21-14)8-18-5-4-15-13(18)10-3-7-19-9-10/h1-2,4-6,10H,3,7-9H2
• InChIKey: IHNDDDZFRTUFOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(furan-2-yl)-3-{[2-(oxolan-3-yl)-1H-imidazol-1-yl]methyl}-1,2,4-oxadiazole
• IUPAC传统名: 5-(furan-2-yl)-3-{[2-(oxolan-3-yl)imidazol-1-yl]methyl}-1,2,4-oxadiazole
• 别名: 5-(2-furyl)-3-{[2-(tetrahydrofuran-3-yl)-1H-imidazol-1-yl]methyl}-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.48128948
• LogD (pH = 7.4): 1.3343983
• Log P: 1.4144151
• 摩尔折射率: 84.5778 cm^3
• 极化性: 28.088945 Å^3
• 极化表面积: 79.11 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: 6
• 质子供体: 0
• Log P: 0.32
• LOG S: -2.87
• 极化表面积: 79.11 Å^2
• 可自由旋转的化学键: 4