2-(1-benzyl-3-oxopiperazin-2-yl)-N-methyl-N-(1,2-oxazol-5-ylmethyl)acetamide

• ChemBase编号: 427922
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: C(C1N(Cc2ccccc2)CCNC1=O)C(=O)N(Cc1oncc1)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1ccno1)C)Cc1ccccc1
• InChI: InChI=1S/C18H22N4O3/c1-21(13-15-7-8-20-25-15)17(23)11-16-18(24)19-9-10-22(16)12-14-5-3-2-4-6-14/h2-8,16H,9-13H2,1H3,(H,19,24)
• InChIKey: YCAIBBWXISIDBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-benzyl-3-oxopiperazin-2-yl)-N-methyl-N-(1,2-oxazol-5-ylmethyl)acetamide
• IUPAC传统名: 2-(1-benzyl-3-oxopiperazin-2-yl)-N-methyl-N-(1,2-oxazol-5-ylmethyl)acetamide
• 别名: 2-(1-benzyl-3-oxo-2-piperazinyl)-N-(5-isoxazolylmethyl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 13.681354
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.83419967
• LogD (pH = 7.4): 0.16166742
• Log P: 0.21421589
• 摩尔折射率: 93.5122 cm^3
• 极化性: 35.711815 Å^3
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.99
• LOG S: -0.13
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 6