N,1-dimethyl-N-{[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl}azepane-2-carboxamide

• ChemBase编号: 528342
• 分子式: C16H28N4O2
• 平均质量: 308.41912
• 单一同位素质量: 308.22122616
• SMILES: n1c(onc1CC(C)C)CN(C(=O)C1N(C)CCCCC1)C
• Canonical SMILES: CC(Cc1noc(n1)CN(C(=O)C1CCCCCN1C)C)C
• InChI: InChI=1S/C16H28N4O2/c1-12(2)10-14-17-15(22-18-14)11-20(4)16(21)13-8-6-5-7-9-19(13)3/h12-13H,5-11H2,1-4H3
• InChIKey: SFQGNMWZRXUXJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-N-{[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl}azepane-2-carboxamide
• IUPAC传统名: N,1-dimethyl-N-{[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl}azepane-2-carboxamide
• 别名: N-[(3-isobutyl-1,2,4-oxadiazol-5-yl)methyl]-N,1-dimethyl-2-azepanecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.06658537
• LogD (pH = 7.4): 1.8102591
• Log P: 2.3748472
• 摩尔折射率: 87.1332 cm^3
• 极化性: 33.159267 Å^3
• 极化表面积: 62.47 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: 5
• 质子供体: 0
• Log P: 1.77
• LOG S: -2.96
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5