N-ethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]acetamide

• ChemBase编号: 772981
• 分子式: C18H31N5O3
• 平均质量: 365.47044
• 单一同位素质量: 365.24268988
• SMILES: n1c(noc1CC(C)C)CN(C(=O)CC1N(C(C)C)CCNC1=O)CC
• Canonical SMILES: CCN(C(=O)CC1C(=O)NCCN1C(C)C)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C18H31N5O3/c1-6-22(11-15-20-16(26-21-15)9-12(2)3)17(24)10-14-18(25)19-7-8-23(14)13(4)5/h12-14H,6-11H2,1-5H3,(H,19,25)
• InChIKey: ADDWPZADESMYJB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.53283
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.06920245
• LogD (pH = 7.4): 1.1561733
• Log P: 1.2544662
• 摩尔折射率: 99.8401 cm^3
• 极化性: 38.08497 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: 0.12
• LOG S: -3.28
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 8