2-methyl-3-{[4-(2-phenoxyethyl)piperazin-1-yl]methyl}quinoxaline

• ChemBase编号: 760101
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: n1c(c(nc2c1cccc2)C)CN1CCN(CC1)CCOc1ccccc1
• Canonical SMILES: Cc1nc2ccccc2nc1CN1CCN(CC1)CCOc1ccccc1
• InChI: InChI=1S/C22H26N4O/c1-18-22(24-21-10-6-5-9-20(21)23-18)17-26-13-11-25(12-14-26)15-16-27-19-7-3-2-4-8-19/h2-10H,11-17H2,1H3
• InChIKey: FOHRGDAGHHOOGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-3-{[4-(2-phenoxyethyl)piperazin-1-yl]methyl}quinoxaline
• IUPAC传统名: 2-methyl-3-{[4-(2-phenoxyethyl)piperazin-1-yl]methyl}quinoxaline
• 别名: 2-methyl-3-{[4-(2-phenoxyethyl)-1-piperazinyl]methyl}quinoxaline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.86781704
• LogD (pH = 7.4): 2.5386198
• Log P: 2.9444864
• 摩尔折射率: 106.6647 cm^3
• 极化性: 43.364834 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.28
• LOG S: -2.78
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 6