2-{1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]acetamide

• ChemBase编号: 515739
• 分子式: C20H28N4O5
• 平均质量: 404.46012
• 单一同位素质量: 404.20597002
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCN1C(=O)OCC1)Cc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)CN1CCNC(=O)C1CC(=O)NCCN1CCOC1=O
• InChI: InChI=1S/C20H28N4O5/c1-2-28-16-5-3-15(4-6-16)14-24-10-8-22-19(26)17(24)13-18(25)21-7-9-23-11-12-29-20(23)27/h3-6,17H,2,7-14H2,1H3,(H,21,25)(H,22,26)
• InChIKey: ZQEPJMJEEUZWIX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.708484
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.91107416
• LogD (pH = 7.4): -0.15309528
• Log P: -0.12603807
• 摩尔折射率: 105.8401 cm^3
• 极化性: 41.23677 Å^3
• 极化表面积: 100.21 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.68
• LOG S: -0.94
• 极化表面积: 100.21 Å^2
• 可自由旋转的化学键: 7