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

• ChemBase编号: 630942
• 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)NCc1nc(cs1)C)Cc1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1CN1CCNC(=O)C1CC(=O)NCc1scc(n1)C
• InChI: InChI=1S/C20H26N4O3S/c1-3-27-17-7-5-4-6-15(17)12-24-9-8-21-20(26)16(24)10-18(25)22-11-19-23-14(2)13-28-19/h4-7,13,16H,3,8-12H2,1-2H3,(H,21,26)(H,22,25)
• InChIKey: GTKMJAOWCADRQE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.205974
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.24066137
• LogD (pH = 7.4): 0.75567144
• Log P: 0.7684594
• 摩尔折射率: 107.6347 cm^3
• 极化性: 41.79046 Å^3
• 极化表面积: 83.56 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: 2
• Log P: 2.11
• LOG S: -1.28
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 6