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

• ChemBase编号: 709414
• 分子式: C13H13N5O2
• 平均质量: 271.27462
• 单一同位素质量: 271.10692468
• SMILES: c1(nnc(o1)CC)c1cc(n2cnnc2)c(cc1)OC
• Canonical SMILES: CCc1nnc(o1)c1ccc(c(c1)n1cnnc1)OC
• InChI: InChI=1S/C13H13N5O2/c1-3-12-16-17-13(20-12)9-4-5-11(19-2)10(6-9)18-7-14-15-8-18/h4-8H,3H2,1-2H3
• InChIKey: WELHFRUFRVHQCS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.44796768
• LogD (pH = 7.4): 0.4480963
• Log P: 0.44809794
• 摩尔折射率: 95.7806 cm^3
• 极化性: 28.0579 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: -0.14
• LOG S: -2.37
• 极化表面积: 78.86 Å^2
• 可自由旋转的化学键: 4