2-{1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)acetamide

• ChemBase编号: 855936
• 分子式: C17H23N7O3
• 平均质量: 373.40962
• 单一同位素质量: 373.18623763
• SMILES: n1nc([nH]n1)CNC(=O)CC1N(Cc2c(OCC)cccc2)CCNC1=O
• Canonical SMILES: CCOc1ccccc1CN1CCNC(=O)C1CC(=O)NCc1nnn[nH]1
• InChI: InChI=1S/C17H23N7O3/c1-2-27-14-6-4-3-5-12(14)11-24-8-7-18-17(26)13(24)9-16(25)19-10-15-20-22-23-21-15/h3-6,13H,2,7-11H2,1H3,(H,18,26)(H,19,25)(H,20,21,22,23)
• InChIKey: LYIKRLATADOZBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)acetamide
• IUPAC传统名: 2-{1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)acetamide
• 别名: 2-[1-(2-ethoxybenzyl)-3-oxo-2-piperazinyl]-N-(1H-tetrazol-5-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 3.9940438
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -2.4214985
• LogD (pH = 7.4): -2.3793557
• Log P: -2.4549482
• 摩尔折射率: 100.0954 cm^3
• 极化性: 37.36867 Å^3
• 极化表面积: 125.13 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: 7
• 质子供体: 3
• Log P: -1.22
• LOG S: -2.19
• 极化表面积: 125.13 Å^2
• 可自由旋转的化学键: 8