3-(3-methylphenyl)-5-{2-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]ethyl}-1,2,4-oxadiazole

• ChemBase编号: 500915
• 分子式: C21H21N5O
• 平均质量: 359.42434
• 单一同位素质量: 359.17461032
• SMILES: n1c(noc1CCc1nc(n[nH]1)CCc1ccccc1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1noc(n1)CCc1[nH]nc(n1)CCc1ccccc1
• InChI: InChI=1S/C21H21N5O/c1-15-6-5-9-17(14-15)21-23-20(27-26-21)13-12-19-22-18(24-25-19)11-10-16-7-3-2-4-8-16/h2-9,14H,10-13H2,1H3,(H,22,24,25)
• InChIKey: BGWWKBRQESNMEH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.655625
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.427066
• LogD (pH = 7.4): 5.4275
• Log P: 5.4277425
• 摩尔折射率: 117.1242 cm^3
• 极化性: 39.64305 Å^3
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.55
• LOG S: -5.71
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 7