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

• ChemBase编号: 640759
• 分子式: C17H24N4O4
• 平均质量: 348.39686
• 单一同位素质量: 348.17975527
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC(=O)N)Cc1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1CN1CCNC(=O)C1CC(=O)NCC(=O)N
• InChI: InChI=1S/C17H24N4O4/c1-2-25-14-6-4-3-5-12(14)11-21-8-7-19-17(24)13(21)9-16(23)20-10-15(18)22/h3-6,13H,2,7-11H2,1H3,(H2,18,22)(H,19,24)(H,20,23)
• InChIKey: AEXSRZZMJILHSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(carbamoylmethyl)-2-{1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC传统名: N-(carbamoylmethyl)-2-{1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• 别名: N~2~-{[1-(2-ethoxybenzyl)-3-oxo-2-piperazinyl]acetyl}glycinamide

理论计算性质

JChem

• Acid pKa: 12.733068
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.7713145
• LogD (pH = 7.4): -1.1654657
• Log P: -1.1483024
• 摩尔折射率: 91.802 cm^3
• 极化性: 35.73024 Å^3
• 极化表面积: 113.76 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: 3
• Log P: -1.06
• LOG S: -2.15
• 极化表面积: 113.76 Å^2
• 可自由旋转的化学键: 8