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

• ChemBase编号: 773200
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: n1c(noc1CCNC(=O)CC1N(CC(C)C)CCNC1=O)c1ccccc1
• Canonical SMILES: CC(CN1CCNC(=O)C1CC(=O)NCCc1onc(n1)c1ccccc1)C
• InChI: InChI=1S/C20H27N5O3/c1-14(2)13-25-11-10-22-20(27)16(25)12-17(26)21-9-8-18-23-19(24-28-18)15-6-4-3-5-7-15/h3-7,14,16H,8-13H2,1-2H3,(H,21,26)(H,22,27)
• InChIKey: IQKUEZWWSKCNBT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.839081
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.13638432
• LogD (pH = 7.4): 1.4737734
• Log P: 1.7896904
• 摩尔折射率: 116.4812 cm^3
• 极化性: 41.04057 Å^3
• 极化表面积: 100.36 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.01
• LOG S: -2.09
• 极化表面积: 100.36 Å^2
• 可自由旋转的化学键: 7