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

• ChemBase编号: 427669
• 分子式: C17H20N6O2
• 平均质量: 340.3797
• 单一同位素质量: 340.16477391
• SMILES: C(=O)(N(Cc1nnc(o1)CC)C(C)C)c1c(c2nc[nH]n2)cccc1
• Canonical SMILES: CCc1nnc(o1)CN(C(=O)c1ccccc1c1n[nH]cn1)C(C)C
• InChI: InChI=1S/C17H20N6O2/c1-4-14-20-21-15(25-14)9-23(11(2)3)17(24)13-8-6-5-7-12(13)16-18-10-19-22-16/h5-8,10-11H,4,9H2,1-3H3,(H,18,19,22)
• InChIKey: QJROBSLHUOYACG-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-(propan-2-yl)-2-(1H-1,2,4-triazol-3-yl)benzamide
• IUPAC传统名: N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-isopropyl-2-(1H-1,2,4-triazol-3-yl)benzamide
• 别名: N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-isopropyl-2-(1H-1,2,4-triazol-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 8.821831
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6395887
• LogD (pH = 7.4): 1.6239967
• Log P: 1.6398313
• 摩尔折射率: 106.3026 cm^3
• 极化性: 35.065693 Å^3
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.48
• LOG S: -2.09
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 6