N-(propan-2-yl)-2-(4-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperazin-1-yl)acetamide

• ChemBase编号: 573319
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: n1c(noc1CN1CCN(CC(=O)NC(C)C)CC1)c1ncccc1
• Canonical SMILES: CC(NC(=O)CN1CCN(CC1)Cc1onc(n1)c1ccccn1)C
• InChI: InChI=1S/C17H24N6O2/c1-13(2)19-15(24)11-22-7-9-23(10-8-22)12-16-20-17(21-25-16)14-5-3-4-6-18-14/h3-6,13H,7-12H2,1-2H3,(H,19,24)
• InChIKey: ZAUGBMMVFTWAPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(propan-2-yl)-2-(4-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperazin-1-yl)acetamide
• IUPAC传统名: N-isopropyl-2-(4-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperazin-1-yl)acetamide
• 别名: N-isopropyl-2-(4-{[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}-1-piperazinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.115311
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.022431672
• LogD (pH = 7.4): 0.9164913
• Log P: 0.9561627
• 摩尔折射率: 105.447 cm^3
• 极化性: 36.786762 Å^3
• 极化表面积: 87.39 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: 7
• 质子供体: 1
• Log P: 0.81
• LOG S: -0.77
• 极化表面积: 87.39 Å^2
• 可自由旋转的化学键: 5