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

• ChemBase编号: 731661
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: n1c(c(nc2c1cccc2)C)CN1CCN(C2CCOCC2)CC1
• Canonical SMILES: Cc1nc2ccccc2nc1CN1CCN(CC1)C1CCOCC1
• InChI: InChI=1S/C19H26N4O/c1-15-19(21-18-5-3-2-4-17(18)20-15)14-22-8-10-23(11-9-22)16-6-12-24-13-7-16/h2-5,16H,6-14H2,1H3
• InChIKey: SNVVOABUVSKYNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-3-{[4-(oxan-4-yl)piperazin-1-yl]methyl}quinoxaline
• IUPAC传统名: 2-methyl-3-{[4-(oxan-4-yl)piperazin-1-yl]methyl}quinoxaline
• 别名: 2-methyl-3-{[4-(tetrahydro-2H-pyran-4-yl)piperazin-1-yl]methyl}quinoxaline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.718551
• LogD (pH = 7.4): 0.0042216238
• Log P: 1.2616229
• 摩尔折射率: 94.588 cm^3
• 极化性: 38.548405 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.31
• LOG S: -2.54
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 3