2-{1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-(1,2-oxazol-3-ylmethyl)acetamide

• ChemBase编号: 770830
• 分子式: C20H26N4O4
• 平均质量: 386.44484
• 单一同位素质量: 386.19540533
• SMILES: C(C1N(Cc2ccc(cc2)OCC)CCNC1=O)C(=O)N(Cc1nocc1)C
• Canonical SMILES: CCOc1ccc(cc1)CN1CCNC(=O)C1CC(=O)N(Cc1ccon1)C
• InChI: InChI=1S/C20H26N4O4/c1-3-27-17-6-4-15(5-7-17)13-24-10-9-21-20(26)18(24)12-19(25)23(2)14-16-8-11-28-22-16/h4-8,11,18H,3,9-10,12-14H2,1-2H3,(H,21,26)
• InChIKey: PDZXQQZMJICEFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-(1,2-oxazol-3-ylmethyl)acetamide
• IUPAC传统名: 2-{1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-(1,2-oxazol-3-ylmethyl)acetamide
• 别名: 2-[1-(4-ethoxybenzyl)-3-oxo-2-piperazinyl]-N-(3-isoxazolylmethyl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 13.433586
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.15763344
• LogD (pH = 7.4): 0.5513547
• Log P: 0.5748233
• 摩尔折射率: 104.3243 cm^3
• 极化性: 40.083275 Å^3
• 极化表面积: 87.91 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: 1.43
• LOG S: -0.52
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 6