N-[2-(5-ethyl-1,2,4-oxadiazol-3-yl)ethyl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide

• ChemBase编号: 574651
• 分子式: C16H23N7O2
• 平均质量: 345.39952
• 单一同位素质量: 345.19132301
• SMILES: n1c(noc1CC)CCNC(=O)CN1CCN(c2ncccn2)CC1
• Canonical SMILES: CCc1onc(n1)CCNC(=O)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C16H23N7O2/c1-2-15-20-13(21-25-15)4-7-17-14(24)12-22-8-10-23(11-9-22)16-18-5-3-6-19-16/h3,5-6H,2,4,7-12H2,1H3,(H,17,24)
• InChIKey: AYMNFQCZMWRFCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-ethyl-1,2,4-oxadiazol-3-yl)ethyl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide
• IUPAC传统名: N-[2-(5-ethyl-1,2,4-oxadiazol-3-yl)ethyl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide
• 别名: N-[2-(5-ethyl-1,2,4-oxadiazol-3-yl)ethyl]-2-[4-(2-pyrimidinyl)-1-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.589371
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.2610246
• LogD (pH = 7.4): 0.6795714
• Log P: 0.68864435
• 摩尔折射率: 94.4569 cm^3
• 极化性: 34.793663 Å^3
• 极化表面积: 100.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.08
• LOG S: -2.64
• 极化表面积: 100.28 Å^2
• 可自由旋转的化学键: 7