3-(2-methoxyphenyl)-5-[1-(1H-1,2,4-triazol-1-yl)ethyl]-1,2,4-oxadiazole

• ChemBase编号: 590196
• 分子式: C13H13N5O2
• 平均质量: 271.27462
• 单一同位素质量: 271.10692468
• SMILES: n1c(C(n2ncnc2)C)onc1c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1noc(n1)C(n1cncn1)C
• InChI: InChI=1S/C13H13N5O2/c1-9(18-8-14-7-15-18)13-16-12(17-20-13)10-5-3-4-6-11(10)19-2/h3-9H,1-2H3
• InChIKey: NURRZXSPBQIHDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyphenyl)-5-[1-(1H-1,2,4-triazol-1-yl)ethyl]-1,2,4-oxadiazole
• IUPAC传统名: 3-(2-methoxyphenyl)-5-[1-(1,2,4-triazol-1-yl)ethyl]-1,2,4-oxadiazole
• 别名: 3-(2-methoxyphenyl)-5-[1-(1H-1,2,4-triazol-1-yl)ethyl]-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): 1.9562606
• LogD (pH = 7.4): 1.956455
• Log P: 1.9564575
• 摩尔折射率: 95.0594 cm^3
• 极化性: 27.390133 Å^3
• 极化表面积: 78.86 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: 0.75
• LOG S: -1.82
• 极化表面积: 78.86 Å^2
• 可自由旋转的化学键: 4