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

• ChemBase编号: 440677
• 分子式: C20H26N4O3S
• 平均质量: 402.51044
• 单一同位素质量: 402.17256171
• SMILES: C(C1N(Cc2c(OCC)cccc2)CCNC1=O)C(=O)N(Cc1nccs1)C
• Canonical SMILES: CCOc1ccccc1CN1CCNC(=O)C1CC(=O)N(Cc1nccs1)C
• InChI: InChI=1S/C20H26N4O3S/c1-3-27-17-7-5-4-6-15(17)13-24-10-8-22-20(26)16(24)12-19(25)23(2)14-18-21-9-11-28-18/h4-7,9,11,16H,3,8,10,12-14H2,1-2H3,(H,22,26)
• InChIKey: FMUSDTVHVHVSJQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.697393
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.2942896
• LogD (pH = 7.4): 0.84631234
• Log P: 0.8607653
• 摩尔折射率: 107.9399 cm^3
• 极化性: 41.872417 Å^3
• 极化表面积: 74.77 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: 5
• 质子供体: 1
• Log P: 1.8
• LOG S: -1.73
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 6