1-methyl-N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]azepane-2-carboxamide

• ChemBase编号: 584795
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: n1c(onc1CNC(=O)C1N(C)CCCCC1)c1ccccc1
• Canonical SMILES: CN1CCCCCC1C(=O)NCc1noc(n1)c1ccccc1
• InChI: InChI=1S/C17H22N4O2/c1-21-11-7-3-6-10-14(21)16(22)18-12-15-19-17(23-20-15)13-8-4-2-5-9-13/h2,4-5,8-9,14H,3,6-7,10-12H2,1H3,(H,18,22)
• InChIKey: HVTZXILGGGTLGG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.857138
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3373839
• LogD (pH = 7.4): 2.0711746
• Log P: 2.60546
• 摩尔折射率: 99.1209 cm^3
• 极化性: 34.294586 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.24
• LOG S: -3.41
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 4