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

• ChemBase编号: 708977
• 分子式: C18H31N5O3
• 平均质量: 365.47044
• 单一同位素质量: 365.24268988
• SMILES: n1c(onc1CC(C)C)CN(C(=O)CC1N(CC(C)C)CCNC1=O)C
• Canonical SMILES: CC(CN1CCNC(=O)C1CC(=O)N(Cc1onc(n1)CC(C)C)C)C
• InChI: InChI=1S/C18H31N5O3/c1-12(2)8-15-20-16(26-21-15)11-22(5)17(24)9-14-18(25)19-6-7-23(14)10-13(3)4/h12-14H,6-11H2,1-5H3,(H,19,25)
• InChIKey: IDDHUUHWEMQAJH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.530229
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.36481526
• LogD (pH = 7.4): 1.1437886
• Log P: 1.3682972
• 摩尔折射率: 99.6683 cm^3
• 极化性: 38.084606 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