{[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}[1-(1H-1,2,4-triazol-5-yl)ethyl]amine

• ChemBase编号: 713184
• 分子式: C14H16N6O
• 平均质量: 284.31644
• 单一同位素质量: 284.13855916
• SMILES: n1c(noc1CNC(c1ncn[nH]1)C)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1c1noc(n1)CNC(c1ncn[nH]1)C
• InChI: InChI=1S/C14H16N6O/c1-9-5-3-4-6-11(9)14-18-12(21-20-14)7-15-10(2)13-16-8-17-19-13/h3-6,8,10,15H,7H2,1-2H3,(H,16,17,19)
• InChIKey: IGXWZMQAGQGYJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}[1-(1H-1,2,4-triazol-5-yl)ethyl]amine
• IUPAC传统名: {[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}[1-(2H-1,2,4-triazol-3-yl)ethyl]amine
• 别名: N-{[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-1-(1H-1,2,4-triazol-5-yl)ethanamine

理论计算性质

JChem

• Acid pKa: 8.232918
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.220733
• LogD (pH = 7.4): 2.2776031
• Log P: 2.3370357
• 摩尔折射率: 90.9964 cm^3
• 极化性: 30.05221 Å^3
• 极化表面积: 92.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.2
• LOG S: -1.75
• 极化表面积: 92.52 Å^2
• 可自由旋转的化学键: 5