3-(2-methoxyethyl)-5-[1-(2-phenylethyl)-1H-1,2,3-triazol-4-yl]-1,2,4-oxadiazole

• ChemBase编号: 375396
• 分子式: C15H17N5O2
• 平均质量: 299.32778
• 单一同位素质量: 299.13822481
• SMILES: c1(c2nc(no2)CCOC)nnn(c1)CCc1ccccc1
• Canonical SMILES: COCCc1noc(n1)c1nnn(c1)CCc1ccccc1
• InChI: InChI=1S/C15H17N5O2/c1-21-10-8-14-16-15(22-18-14)13-11-20(19-17-13)9-7-12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3
• InChIKey: OJNDAIBZQCQYGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyethyl)-5-[1-(2-phenylethyl)-1H-1,2,3-triazol-4-yl]-1,2,4-oxadiazole
• IUPAC传统名: 3-(2-methoxyethyl)-5-[1-(2-phenylethyl)-1,2,3-triazol-4-yl]-1,2,4-oxadiazole
• 别名: 3-(2-methoxyethyl)-5-[1-(2-phenylethyl)-1H-1,2,3-triazol-4-yl]-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): 2.544811
• LogD (pH = 7.4): 2.5448112
• Log P: 2.5448112
• 摩尔折射率: 103.8089 cm^3
• 极化性: 30.951632 Å^3
• 极化表面积: 78.86 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.56
• LOG S: -2.71
• 极化表面积: 78.86 Å^2
• 可自由旋转的化学键: 7