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

• ChemBase编号: 399548
• 分子式: C20H28N6O3
• 平均质量: 400.47472
• 单一同位素质量: 400.22228879
• SMILES: n1c(noc1CN(C(=O)CC1N(CC(C)(C)C)CCNC1=O)C)c1ccncc1
• Canonical SMILES: CN(C(=O)CC1N(CCNC1=O)CC(C)(C)C)Cc1onc(n1)c1ccncc1
• InChI: InChI=1S/C20H28N6O3/c1-20(2,3)13-26-10-9-22-19(28)15(26)11-17(27)25(4)12-16-23-18(24-29-16)14-5-7-21-8-6-14/h5-8,15H,9-13H2,1-4H3,(H,22,28)
• InChIKey: TYXGRUGWXLUZNX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.982458
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.56128925
• LogD (pH = 7.4): 0.8622983
• Log P: 1.034883
• 摩尔折射率: 118.9197 cm^3
• 极化性: 42.00244 Å^3
• 极化表面积: 104.46 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: 1.18
• LOG S: -0.32
• 极化表面积: 104.46 Å^2
• 可自由旋转的化学键: 7