N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-2-(1H-1,2,4-triazol-5-yl)benzamide

• ChemBase编号: 505073
• 分子式: C15H16N6O2
• 平均质量: 312.32654
• 单一同位素质量: 312.13347378
• SMILES: n1c(onc1CC)CN(C(=O)c1c(c2ncn[nH]2)cccc1)C
• Canonical SMILES: CCc1noc(n1)CN(C(=O)c1ccccc1c1ncn[nH]1)C
• InChI: InChI=1S/C15H16N6O2/c1-3-12-18-13(23-20-12)8-21(2)15(22)11-7-5-4-6-10(11)14-16-9-17-19-14/h4-7,9H,3,8H2,1-2H3,(H,16,17,19)
• InChIKey: JGHDMLBZJHDJAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.120695
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.72706
• LogD (pH = 7.4): 1.6548227
• Log P: 1.7281415
• 摩尔折射率: 96.6999 cm^3
• 极化性: 31.391636 Å^3
• 极化表面积: 100.8 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: 1
• Log P: 0.7
• LOG S: -3.29
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 4