3-(oxolan-3-yl)-5-[4-(4H-1,2,4-triazol-4-yl)phenyl]-1,2,4-oxadiazole

• ChemBase编号: 609963
• 分子式: C14H13N5O2
• 平均质量: 283.28532
• 单一同位素质量: 283.10692468
• SMILES: n1c(noc1c1ccc(n2cnnc2)cc1)C1COCC1
• Canonical SMILES: C1OCC(C1)c1noc(n1)c1ccc(cc1)n1cnnc1
• InChI: InChI=1S/C14H13N5O2/c1-3-12(19-8-15-16-9-19)4-2-10(1)14-17-13(18-21-14)11-5-6-20-7-11/h1-4,8-9,11H,5-7H2
• InChIKey: BEURJINHFIAYIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(oxolan-3-yl)-5-[4-(4H-1,2,4-triazol-4-yl)phenyl]-1,2,4-oxadiazole
• IUPAC传统名: 3-(oxolan-3-yl)-5-[4-(1,2,4-triazol-4-yl)phenyl]-1,2,4-oxadiazole
• 别名: 3-(tetrahydrofuran-3-yl)-5-[4-(4H-1,2,4-triazol-4-yl)phenyl]-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.976626
• LogD (pH = 7.4): 0.97676
• Log P: 0.97676176
• 摩尔折射率: 98.5604 cm^3
• 极化性: 29.183012 Å^3
• 极化表面积: 78.86 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: 0
• Log P: 0.84
• LOG S: -1.98
• 极化表面积: 78.86 Å^2
• 可自由旋转的化学键: 3