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

• ChemBase编号: 605203
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1nc(c[nH]1)C)Cc1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1CN1CCNC(=O)C1CC(=O)NCc1[nH]cc(n1)C
• InChI: InChI=1S/C20H27N5O3/c1-3-28-17-7-5-4-6-15(17)13-25-9-8-21-20(27)16(25)10-19(26)23-12-18-22-11-14(2)24-18/h4-7,11,16H,3,8-10,12-13H2,1-2H3,(H,21,27)(H,22,24)(H,23,26)
• InChIKey: ASANYOUSTKCEQS-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-1H-imidazol-2-yl)methyl]acetamide
• IUPAC传统名: 2-{1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[(4-methyl-1H-imidazol-2-yl)methyl]acetamide
• 别名: 2-[1-(2-ethoxybenzyl)-3-oxo-2-piperazinyl]-N-[(4-methyl-1H-imidazol-2-yl)methyl]acetamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 3
• Log P: 1.37
• LOG S: -1.16
• 极化表面积: 99.35 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.203147
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.2482345
• LogD (pH = 7.4): -0.044629455
• Log P: -0.008803411
• 摩尔折射率: 105.3811 cm^3
• 极化性: 40.821785 Å^3
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 8