2-methyl-3-{[2-(pyridin-3-yl)morpholin-4-yl]methyl}quinoxaline

• ChemBase编号: 575502
• 分子式: C19H20N4O
• 平均质量: 320.3883
• 单一同位素质量: 320.16371128
• SMILES: n1c(c(nc2c1cccc2)C)CN1CC(c2cnccc2)OCC1
• Canonical SMILES: Cc1nc2ccccc2nc1CN1CCOC(C1)c1cccnc1
• InChI: InChI=1S/C19H20N4O/c1-14-18(22-17-7-3-2-6-16(17)21-14)12-23-9-10-24-19(13-23)15-5-4-8-20-11-15/h2-8,11,19H,9-10,12-13H2,1H3
• InChIKey: NBGHDDPHGOREON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-3-{[2-(pyridin-3-yl)morpholin-4-yl]methyl}quinoxaline
• IUPAC传统名: 2-methyl-3-{[2-(pyridin-3-yl)morpholin-4-yl]methyl}quinoxaline
• 别名: 2-methyl-3-[(2-pyridin-3-ylmorpholin-4-yl)methyl]quinoxaline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2700088
• LogD (pH = 7.4): 1.7885135
• Log P: 1.8013844
• 摩尔折射率: 91.2628 cm^3
• 极化性: 37.23124 Å^3
• 极化表面积: 51.14 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: 1.22
• LOG S: -0.27
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 3