N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}quinoxalin-2-amine

• ChemBase编号: 684949
• 分子式: C21H18N4O
• 平均质量: 342.39382
• 单一同位素质量: 342.14806122
• SMILES: c1(c(CNc2nc3c(nc2)cccc3)cccn1)Oc1c(C)cccc1
• Canonical SMILES: Cc1ccccc1Oc1ncccc1CNc1cnc2c(n1)cccc2
• InChI: InChI=1S/C21H18N4O/c1-15-7-2-5-11-19(15)26-21-16(8-6-12-22-21)13-24-20-14-23-17-9-3-4-10-18(17)25-20/h2-12,14H,13H2,1H3,(H,24,25)
• InChIKey: VLQZSHHFVIAVFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}quinoxalin-2-amine
• IUPAC传统名: N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}quinoxalin-2-amine
• 别名: N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}quinoxalin-2-amine

理论计算性质

JChem

• Acid pKa: 17.86445
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.48009
• LogD (pH = 7.4): 4.481266
• Log P: 4.481281
• 摩尔折射率: 102.0089 cm^3
• 极化性: 39.86279 Å^3
• 极化表面积: 59.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.51
• LOG S: -4.69
• 极化表面积: 59.93 Å^2
• 可自由旋转的化学键: 5