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

• ChemBase编号: 561703
• 分子式: C15H16N6O2
• 平均质量: 312.32654
• 单一同位素质量: 312.13347378
• SMILES: n1c(noc1C)CN(C(=O)c1cc(n2cnnc2)ccc1)CC
• Canonical SMILES: CCN(C(=O)c1cccc(c1)n1cnnc1)Cc1noc(n1)C
• InChI: InChI=1S/C15H16N6O2/c1-3-20(8-14-18-11(2)23-19-14)15(22)12-5-4-6-13(7-12)21-9-16-17-10-21/h4-7,9-10H,3,8H2,1-2H3
• InChIKey: JDORHQGEGXJRQO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.3861881
• LogD (pH = 7.4): 0.38632205
• Log P: 0.38632375
• 摩尔折射率: 97.0231 cm^3
• 极化性: 31.399004 Å^3
• 极化表面积: 89.94 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: 0
• Log P: -0.23
• LOG S: -2.59
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 5