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

• ChemBase编号: 826668
• 分子式: C20H26N4O3S
• 平均质量: 402.51044
• 单一同位素质量: 402.17256171
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1ncsc1)Cc1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1CN1CCNC(=O)C1CC(=O)NCCc1cscn1
• InChI: InChI=1S/C20H26N4O3S/c1-2-27-18-6-4-3-5-15(18)12-24-10-9-22-20(26)17(24)11-19(25)21-8-7-16-13-28-14-23-16/h3-6,13-14,17H,2,7-12H2,1H3,(H,21,25)(H,22,26)
• InChIKey: CFZOUXOYTZDPIK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.66846
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.28117344
• LogD (pH = 7.4): 0.8663356
• Log P: 0.8824074
• 摩尔折射率: 107.8934 cm^3
• 极化性: 41.870834 Å^3
• 极化表面积: 83.56 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: 5
• 质子供体: 2
• Log P: 1.79
• LOG S: -1.12
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 7