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

• ChemBase编号: 776921
• 分子式: C8H11N5O2
• 平均质量: 209.20524
• 单一同位素质量: 209.09127462
• SMILES: n1c(onc1CCOC)Cn1cnnc1
• Canonical SMILES: COCCc1noc(n1)Cn1cnnc1
• InChI: InChI=1S/C8H11N5O2/c1-14-3-2-7-11-8(15-12-7)4-13-5-9-10-6-13/h5-6H,2-4H2,1H3
• InChIKey: XZYMOTMYYUMYOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyethyl)-5-(4H-1,2,4-triazol-4-ylmethyl)-1,2,4-oxadiazole
• IUPAC传统名: 3-(2-methoxyethyl)-5-(1,2,4-triazol-4-ylmethyl)-1,2,4-oxadiazole
• 别名: 3-(2-methoxyethyl)-5-(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): -0.9029136
• LogD (pH = 7.4): -0.90267515
• Log P: -0.9026721
• 摩尔折射率: 54.4586 cm^3
• 极化性: 19.02491 Å^3
• 极化表面积: 78.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -2.57
• LOG S: 0.16
• 极化表面积: 78.86 Å^2
• 可自由旋转的化学键: 5