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

• ChemBase编号: 676683
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: n1c(noc1CNC(=O)C1N(C)CCCCC1)Cc1ccccc1
• Canonical SMILES: CN1CCCCCC1C(=O)NCc1onc(n1)Cc1ccccc1
• InChI: InChI=1S/C18H24N4O2/c1-22-11-7-3-6-10-15(22)18(23)19-13-17-20-16(21-24-17)12-14-8-4-2-5-9-14/h2,4-5,8-9,15H,3,6-7,10-13H2,1H3,(H,19,23)
• InChIKey: BOFPFRRAHPSQAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.520999
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.43481183
• LogD (pH = 7.4): 2.1285064
• Log P: 2.5682378
• 摩尔折射率: 93.1819 cm^3
• 极化性: 35.373676 Å^3
• 极化表面积: 71.26 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: 1
• Log P: 1.83
• LOG S: -3.16
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5