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

• ChemBase编号: 601525
• 分子式: C20H29N5O4
• 平均质量: 403.47536
• 单一同位素质量: 403.22195443
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCN1C(=O)NCC1)Cc1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1CN1CCNC(=O)C1CC(=O)NCCN1CCNC1=O
• InChI: InChI=1S/C20H29N5O4/c1-2-29-17-6-4-3-5-15(17)14-25-12-8-22-19(27)16(25)13-18(26)21-7-10-24-11-9-23-20(24)28/h3-6,16H,2,7-14H2,1H3,(H,21,26)(H,22,27)(H,23,28)
• InChIKey: IXVXJKPMZZXFBE-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-(2-oxoimidazolidin-1-yl)ethyl]acetamide
• IUPAC传统名: 2-{1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(2-oxoimidazolidin-1-yl)ethyl]acetamide
• 别名: 2-[1-(2-ethoxybenzyl)-3-oxo-2-piperazinyl]-N-[2-(2-oxo-1-imidazolidinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.393452
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.4561428
• LogD (pH = 7.4): -0.87126386
• Log P: -0.8551987
• 摩尔折射率: 107.7899 cm^3
• 极化性: 41.664555 Å^3
• 极化表面积: 103.01 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: 3
• Log P: 1.02
• LOG S: -0.92
• 极化表面积: 103.01 Å^2
• 可自由旋转的化学键: 7