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

• ChemBase编号: 348210
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: n1c(noc1CNC(=O)CC1N(CC(C)(C)C)CCNC1=O)c1ccccc1
• Canonical SMILES: O=C(CC1N(CCNC1=O)CC(C)(C)C)NCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C20H27N5O3/c1-20(2,3)13-25-10-9-21-19(27)15(25)11-16(26)22-12-17-23-18(24-28-17)14-7-5-4-6-8-14/h4-8,15H,9-13H2,1-3H3,(H,21,27)(H,22,26)
• InChIKey: URLRRTBLTXOKJI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.999888
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.44168207
• LogD (pH = 7.4): 1.861914
• Log P: 2.0330632
• 摩尔折射率: 116.1799 cm^3
• 极化性: 41.039837 Å^3
• 极化表面积: 100.36 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: 6
• 质子供体: 2
• Log P: 2.47
• LOG S: -1.66
• 极化表面积: 100.36 Å^2
• 可自由旋转的化学键: 7