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

• ChemBase编号: 778860
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: n1c(onc1CCNC(=O)C1N(C)CCCCC1)C1CCCC1
• Canonical SMILES: CN1CCCCCC1C(=O)NCCc1noc(n1)C1CCCC1
• InChI: InChI=1S/C17H28N4O2/c1-21-12-6-2-3-9-14(21)16(22)18-11-10-15-19-17(23-20-15)13-7-4-5-8-13/h13-14H,2-12H2,1H3,(H,18,22)
• InChIKey: NRCCXONCGYMJNU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.09937
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.08648968
• LogD (pH = 7.4): 1.7008557
• Log P: 2.5085762
• 摩尔折射率: 89.7606 cm^3
• 极化性: 34.27557 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: 1.55
• LOG S: -2.86
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5