5-(oxolan-2-yl)-3-(4H-1,2,4-triazol-4-ylmethyl)-1,2,4-oxadiazole

• ChemBase编号: 650425
• 分子式: C9H11N5O2
• 平均质量: 221.21594
• 单一同位素质量: 221.09127462
• SMILES: n1c(onc1Cn1cnnc1)C1OCCC1
• Canonical SMILES: C1COC(C1)c1onc(n1)Cn1cnnc1
• InChI: InChI=1S/C9H11N5O2/c1-2-7(15-3-1)9-12-8(13-16-9)4-14-5-10-11-6-14/h5-7H,1-4H2
• InChIKey: WLMCYQILXMTFFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(oxolan-2-yl)-3-(4H-1,2,4-triazol-4-ylmethyl)-1,2,4-oxadiazole
• IUPAC传统名: 5-(oxolan-2-yl)-3-(1,2,4-triazol-4-ylmethyl)-1,2,4-oxadiazole
• 别名: 5-(tetrahydrofuran-2-yl)-3-(4H-1,2,4-triazol-4-ylmethyl)-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): -0.5439105
• LogD (pH = 7.4): -0.5436703
• Log P: -0.54366726
• 摩尔折射率: 57.0455 cm^3
• 极化性: 20.21005 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: -2.17
• LOG S: -0.27
• 极化表面积: 78.86 Å^2
• 可自由旋转的化学键: 3