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

• ChemBase编号: 827009
• 分子式: C16H27N3O2
• 平均质量: 293.40448
• 单一同位素质量: 293.21032712
• SMILES: n1oc(cc1CNC(=O)CN1CCCCCC1)CC(C)C
• Canonical SMILES: CC(Cc1onc(c1)CNC(=O)CN1CCCCCC1)C
• InChI: InChI=1S/C16H27N3O2/c1-13(2)9-15-10-14(18-21-15)11-17-16(20)12-19-7-5-3-4-6-8-19/h10,13H,3-9,11-12H2,1-2H3,(H,17,20)
• InChIKey: HSYOFWWJTZDWFT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.583877
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.30556846
• LogD (pH = 7.4): 1.4325608
• Log P: 2.003983
• 摩尔折射率: 83.8903 cm^3
• 极化性: 32.18004 Å^3
• 极化表面积: 58.37 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: 4
• 质子供体: 1
• Log P: 2.8
• LOG S: -3.73
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6