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

• ChemBase编号: 826753
• 分子式: C16H18N6O2
• 平均质量: 326.35312
• 单一同位素质量: 326.14912385
• SMILES: n1c(noc1C(C)C)CN(C(=O)c1c(n2ncnc2)cccc1)C
• Canonical SMILES: CN(C(=O)c1ccccc1n1cncn1)Cc1noc(n1)C(C)C
• InChI: InChI=1S/C16H18N6O2/c1-11(2)15-19-14(20-24-15)8-21(3)16(23)12-6-4-5-7-13(12)22-10-17-9-18-22/h4-7,9-11H,8H2,1-3H3
• InChIKey: GUZDKQJGLNWQOO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 0
• Log P: 0.11
• LOG S: -2.98
• 极化表面积: 89.94 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.870662
• LogD (pH = 7.4): 1.8707588
• Log P: 1.87076
• 摩尔折射率: 90.8471 cm^3
• 极化性: 33.225174 Å^3
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 5