2-{1-[(2-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]acetamide

• ChemBase编号: 440675
• 分子式: C18H24N6O4
• 平均质量: 388.42096
• 单一同位素质量: 388.18590328
• SMILES: [nH]1c(=O)[nH]nc1CCNC(=O)CC1N(Cc2c(OC)cccc2)CCNC1=O
• Canonical SMILES: COc1ccccc1CN1CCNC(=O)C1CC(=O)NCCc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C18H24N6O4/c1-28-14-5-3-2-4-12(14)11-24-9-8-20-17(26)13(24)10-16(25)19-7-6-15-21-18(27)23-22-15/h2-5,13H,6-11H2,1H3,(H,19,25)(H,20,26)(H2,21,22,23,27)
• InChIKey: CZNLWHIBYXRRFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]acetamide
• IUPAC传统名: 2-{1-[(2-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]acetamide
• 别名: 2-[1-(2-methoxybenzyl)-3-oxo-2-piperazinyl]-N-[2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 8.556132
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -1.4501388
• LogD (pH = 7.4): -0.8434325
• Log P: -0.79766774
• 摩尔折射率: 100.4525 cm^3
• 极化性: 38.747627 Å^3
• 极化表面积: 124.16 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: 6
• 质子供体: 4
• Log P: -2.22
• LOG S: -1.45
• 极化表面积: 132.21 Å^2
• 可自由旋转的化学键: 8