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

• ChemBase编号: 694378
• 分子式: C16H21N5O2
• 平均质量: 315.37024
• 单一同位素质量: 315.16952494
• SMILES: n1c(noc1c1ccccc1)N1CCN(CC(=O)NCC)CC1
• Canonical SMILES: CCNC(=O)CN1CCN(CC1)c1noc(n1)c1ccccc1
• InChI: InChI=1S/C16H21N5O2/c1-2-17-14(22)12-20-8-10-21(11-9-20)16-18-15(23-19-16)13-6-4-3-5-7-13/h3-7H,2,8-12H2,1H3,(H,17,22)
• InChIKey: SZLKFZUPZSIVDZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 1.0463239
• LogD (pH = 7.4): 1.5492445
• Log P: 1.561516
• 摩尔折射率: 99.7525 cm^3
• 极化性: 33.594772 Å^3
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.197301
• 质子受体: 5

Provided by Chembridge

• 质子供体: 1
• Log P: 1.65
• LOG S: -2.91
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5