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

• ChemBase编号: 359846
• 分子式: C15H16N6O2
• 平均质量: 312.32654
• 单一同位素质量: 312.13347378
• SMILES: c1(nnc(o1)CC)CN(C(=O)c1cc(n2cnnc2)ccc1)C
• Canonical SMILES: CCc1nnc(o1)CN(C(=O)c1cccc(c1)n1cnnc1)C
• InChI: InChI=1S/C15H16N6O2/c1-3-13-18-19-14(23-13)8-20(2)15(22)11-5-4-6-12(7-11)21-9-16-17-10-21/h4-7,9-10H,3,8H2,1-2H3
• InChIKey: AUJSDHCZPWIMOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-methyl-3-(4H-1,2,4-triazol-4-yl)benzamide
• IUPAC传统名: N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-methyl-3-(1,2,4-triazol-4-yl)benzamide
• 别名: N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-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): -0.3235049
• LogD (pH = 7.4): -0.32337075
• Log P: -0.32336906
• 摩尔折射率: 97.0272 cm^3
• 极化性: 31.398691 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