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

• ChemBase编号: 775323
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: n1c(noc1C)CN(C(=O)CC1N(Cc2ccccc2)CCNC1=O)CC
• Canonical SMILES: CCN(C(=O)CC1C(=O)NCCN1Cc1ccccc1)Cc1noc(n1)C
• InChI: InChI=1S/C19H25N5O3/c1-3-23(13-17-21-14(2)27-22-17)18(25)11-16-19(26)20-9-10-24(16)12-15-7-5-4-6-8-15/h4-8,16H,3,9-13H2,1-2H3,(H,20,26)
• InChIKey: UMYQXQAWWOYHLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-benzyl-3-oxopiperazin-2-yl)-N-ethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]acetamide
• IUPAC传统名: 2-(1-benzyl-3-oxopiperazin-2-yl)-N-ethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]acetamide
• 别名: 2-(1-benzyl-3-oxo-2-piperazinyl)-N-ethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.582182
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.111359775
• LogD (pH = 7.4): 0.8011173
• Log P: 0.8428886
• 摩尔折射率: 101.5088 cm^3
• 极化性: 38.456863 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: -0.53
• LOG S: -2.77
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 7