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

• ChemBase编号: 366551
• 分子式: C20H18N6O2
• 平均质量: 374.39592
• 单一同位素质量: 374.14912385
• SMILES: n1c(noc1CN(C(=O)c1cc(n2cnnc2)ccc1)C)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1noc(n1)CN(C(=O)c1cccc(c1)n1cnnc1)C
• InChI: InChI=1S/C20H18N6O2/c1-14-5-3-6-15(9-14)19-23-18(28-24-19)11-25(2)20(27)16-7-4-8-17(10-16)26-12-21-22-13-26/h3-10,12-13H,11H2,1-2H3
• InChIKey: DADLDJJHWAHROW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-3-(4H-1,2,4-triazol-4-yl)benzamide
• IUPAC传统名: N-methyl-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-3-(1,2,4-triazol-4-yl)benzamide
• 别名: N-methyl-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-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): 2.3795505
• LogD (pH = 7.4): 2.3796844
• Log P: 2.379686
• 摩尔折射率: 128.1024 cm^3
• 极化性: 39.793365 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: 1.3
• LOG S: -3.04
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 5