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

• ChemBase编号: 707300
• 分子式: C13H13N5O
• 平均质量: 255.27522
• 单一同位素质量: 255.11201006
• SMILES: n1c(onc1CCc1ccccc1)Cn1ncnc1
• Canonical SMILES: c1ccc(cc1)CCc1noc(n1)Cn1cncn1
• InChI: InChI=1S/C13H13N5O/c1-2-4-11(5-3-1)6-7-12-16-13(19-17-12)8-18-10-14-9-15-18/h1-5,9-10H,6-8H2
• InChIKey: JXKRPYBHPRIHNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-phenylethyl)-5-(1H-1,2,4-triazol-1-ylmethyl)-1,2,4-oxadiazole
• IUPAC传统名: 3-(2-phenylethyl)-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-oxadiazole
• 别名: 3-(2-phenylethyl)-5-(1H-1,2,4-triazol-1-ylmethyl)-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): 2.0108523
• LogD (pH = 7.4): 2.0110602
• Log P: 2.0110629
• 摩尔折射率: 82.6385 cm^3
• 极化性: 25.866556 Å^3
• 极化表面积: 69.63 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: 5
• 质子供体: 0
• Log P: 1.02
• LOG S: -1.93
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 5