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

• ChemBase编号: 795147
• 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)c1ccc(c2nc[nH]n2)cc1)C
• Canonical SMILES: CN(C(=O)c1ccc(cc1)c1n[nH]cn1)Cc1noc(n1)C(C)C
• InChI: InChI=1S/C16H18N6O2/c1-10(2)15-19-13(21-24-15)8-22(3)16(23)12-6-4-11(5-7-12)14-17-9-18-20-14/h4-7,9-10H,8H2,1-3H3,(H,17,18,20)
• InChIKey: SVDPDKDKVHMSIP-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}-4-(1H-1,2,4-triazol-3-yl)benzamide
• IUPAC传统名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-4-(1H-1,2,4-triazol-3-yl)benzamide
• 别名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-4-(1H-1,2,4-triazol-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 9.440056
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6270413
• LogD (pH = 7.4): 2.623264
• Log P: 2.6271336
• 摩尔折射率: 101.5839 cm^3
• 极化性: 33.226303 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: 0.93
• LOG S: -2.37
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 5