2-(azepan-1-yl)-N-methyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}acetamide

• ChemBase编号: 833808
• 分子式: C16H28N4O2
• 平均质量: 308.41912
• 单一同位素质量: 308.22122616
• SMILES: n1c(noc1CC(C)C)CN(C(=O)CN1CCCCCC1)C
• Canonical SMILES: CC(Cc1onc(n1)CN(C(=O)CN1CCCCCC1)C)C
• InChI: InChI=1S/C16H28N4O2/c1-13(2)10-15-17-14(18-22-15)11-19(3)16(21)12-20-8-6-4-5-7-9-20/h13H,4-12H2,1-3H3
• InChIKey: RBCUULIPDSIFIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(azepan-1-yl)-N-methyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}acetamide
• IUPAC传统名: 2-(azepan-1-yl)-N-methyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}acetamide
• 别名: 2-azepan-1-yl-N-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-methylacetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.21074137
• LogD (pH = 7.4): 1.5539067
• Log P: 2.2001355
• 摩尔折射率: 87.3879 cm^3
• 极化性: 33.159637 Å^3
• 极化表面积: 62.47 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: 5
• 质子供体: 0
• Log P: 2.42
• LOG S: -3.52
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 6