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

• ChemBase编号: 400498
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: n1c(noc1C(C)C)CN(C(=O)CC1N(Cc2ccccc2)CCNC1=O)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1noc(n1)C(C)C)C)Cc1ccccc1
• InChI: InChI=1S/C20H27N5O3/c1-14(2)20-22-17(23-28-20)13-24(3)18(26)11-16-19(27)21-9-10-25(16)12-15-7-5-4-6-8-15/h4-8,14,16H,9-13H2,1-3H3,(H,21,27)
• InChIKey: SLZBLCNFRSBLBS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.515063
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6568633
• LogD (pH = 7.4): 1.6294594
• Log P: 1.678736
• 摩尔折射率: 105.9616 cm^3
• 极化性: 40.291233 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: 1.56
• LOG S: -3.34
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 7