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

• ChemBase编号: 608970
• 分子式: C17H28N4O3
• 平均质量: 336.42922
• 单一同位素质量: 336.21614078
• SMILES: n1c(noc1CC(C)C)CN(C(=O)CN1C(=O)CCCCC1)CC
• Canonical SMILES: CCN(C(=O)CN1CCCCCC1=O)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C17H28N4O3/c1-4-20(11-14-18-15(24-19-14)10-13(2)3)17(23)12-21-9-7-5-6-8-16(21)22/h13H,4-12H2,1-3H3
• InChIKey: HKALDMHSXOAJJO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.40167
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6689732
• LogD (pH = 7.4): 1.6689732
• Log P: 1.6689732
• 摩尔折射率: 91.762 cm^3
• 极化性: 34.723083 Å^3
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.94
• LOG S: -3.31
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 7