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

• ChemBase编号: 746018
• 分子式: C15H16N6O2
• 平均质量: 312.32654
• 单一同位素质量: 312.13347378
• SMILES: n1c(noc1CNC(=O)C(n1ncnc1)C)c1ccc(cc1)C
• Canonical SMILES: CC(n1ncnc1)C(=O)NCc1onc(n1)c1ccc(cc1)C
• InChI: InChI=1S/C15H16N6O2/c1-10-3-5-12(6-4-10)14-19-13(23-20-14)7-17-15(22)11(2)21-9-16-8-18-21/h3-6,8-9,11H,7H2,1-2H3,(H,17,22)
• InChIKey: HSIJDNQFBBPRDE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.088731
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6200074
• LogD (pH = 7.4): 1.6201916
• Log P: 1.6202021
• 摩尔折射率: 106.4409 cm^3
• 极化性: 31.608349 Å^3
• 极化表面积: 98.73 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: 7
• 质子供体: 1
• Log P: 0.99
• LOG S: -3.1
• 极化表面积: 98.73 Å^2
• 可自由旋转的化学键: 5