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

• ChemBase编号: 707115
• 分子式: C19H17N5O2
• 平均质量: 347.37058
• 单一同位素质量: 347.13822481
• SMILES: n1c(onc1CCc1ccccc1)COc1ccc(n2cnnc2)cc1
• Canonical SMILES: c1ccc(cc1)CCc1noc(n1)COc1ccc(cc1)n1cnnc1
• InChI: InChI=1S/C19H17N5O2/c1-2-4-15(5-3-1)6-11-18-22-19(26-23-18)12-25-17-9-7-16(8-10-17)24-13-20-21-14-24/h1-5,7-10,13-14H,6,11-12H2
• InChIKey: ZBZJAOJEDMANGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-phenylethyl)-5-[4-(4H-1,2,4-triazol-4-yl)phenoxymethyl]-1,2,4-oxadiazole
• IUPAC传统名: 3-(2-phenylethyl)-5-[4-(1,2,4-triazol-4-yl)phenoxymethyl]-1,2,4-oxadiazole
• 别名: 3-(2-phenylethyl)-5-{[4-(4H-1,2,4-triazol-4-yl)phenoxy]methyl}-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): 2.81783
• LogD (pH = 7.4): 2.817964
• Log P: 2.8179657
• 摩尔折射率: 109.1888 cm^3
• 极化性: 36.870697 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: 2.69
• LOG S: -4.03
• 极化表面积: 78.86 Å^2
• 可自由旋转的化学键: 7