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

• ChemBase编号: 472300
• 分子式: C17H13N5O
• 平均质量: 303.31802
• 单一同位素质量: 303.11201006
• SMILES: n1c(c2c(n3cnnc3)cccc2)onc1c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1c1noc(n1)c1ccccc1n1cnnc1
• InChI: InChI=1S/C17H13N5O/c1-12-6-2-3-7-13(12)16-20-17(23-21-16)14-8-4-5-9-15(14)22-10-18-19-11-22/h2-11H,1H3
• InChIKey: JENILHMDIITVMX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2898216
• LogD (pH = 7.4): 3.2899542
• Log P: 3.2899559
• 摩尔折射率: 120.3926 cm^3
• 极化性: 33.980717 Å^3
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.4
• LOG S: -3.46
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 3