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

• ChemBase编号: 731361
• 分子式: C18H31N5O3
• 平均质量: 365.47044
• 单一同位素质量: 365.24268988
• SMILES: n1c(onc1CC)CN(C(=O)CC1N(CC(C)(C)C)CCNC1=O)CC
• Canonical SMILES: CCN(C(=O)CC1N(CCNC1=O)CC(C)(C)C)Cc1onc(n1)CC
• InChI: InChI=1S/C18H31N5O3/c1-6-14-20-15(26-21-14)11-22(7-2)16(24)10-13-17(25)19-8-9-23(13)12-18(3,4)5/h13H,6-12H2,1-5H3,(H,19,25)
• InChIKey: JBXUAFKKUZMUCD-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-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]acetamide
• IUPAC传统名: 2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]-N-ethyl-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]acetamide
• 别名: 2-[1-(2,2-dimethylpropyl)-3-oxo-2-piperazinyl]-N-ethyl-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.666335
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.08981053
• LogD (pH = 7.4): 1.277473
• Log P: 1.4240645
• 摩尔折射率: 99.6654 cm^3
• 极化性: 38.084675 Å^3
• 极化表面积: 91.57 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: 1
• Log P: 0.13
• LOG S: -3.29
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 8