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

• ChemBase编号: 770785
• 分子式: C17H29N5O3
• 平均质量: 351.44386
• 单一同位素质量: 351.22703981
• SMILES: n1c(noc1C)CN(C(=O)CC1N(CC(C)(C)C)CCNC1=O)CC
• Canonical SMILES: CCN(C(=O)CC1N(CCNC1=O)CC(C)(C)C)Cc1noc(n1)C
• InChI: InChI=1S/C17H29N5O3/c1-6-21(10-14-19-12(2)25-20-14)15(23)9-13-16(24)18-7-8-22(13)11-17(3,4)5/h13H,6-11H2,1-5H3,(H,18,24)
• InChIKey: YFKSNSHCXYFPNC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.670916
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.76440895
• LogD (pH = 7.4): 0.62071246
• Log P: 0.7750946
• 摩尔折射率: 95.0385 cm^3
• 极化性: 36.252907 Å^3
• 极化表面积: 91.57 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: 1
• Log P: -0.41
• LOG S: -2.72
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 7