2-(azepan-1-yl)-N-{2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}acetamide

• ChemBase编号: 832361
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: n1c(noc1CCNC(=O)CN1CCCCCC1)c1cnccc1
• Canonical SMILES: O=C(CN1CCCCCC1)NCCc1onc(n1)c1cccnc1
• InChI: InChI=1S/C17H23N5O2/c23-15(13-22-10-3-1-2-4-11-22)19-9-7-16-20-17(21-24-16)14-6-5-8-18-12-14/h5-6,8,12H,1-4,7,9-11,13H2,(H,19,23)
• InChIKey: QLNJXGMKZVNLBS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.062428
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1561569
• LogD (pH = 7.4): 0.6319033
• Log P: 1.3877615
• 摩尔折射率: 102.0439 cm^3
• 极化性: 35.250782 Å^3
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.12
• LOG S: -2.56
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 6