3-(3-hydroxyquinoxalin-2-yl)-N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}propanamide

• ChemBase编号: 676669
• 分子式: C20H18N6O2
• 平均质量: 374.39592
• 单一同位素质量: 374.14912385
• SMILES: n1(c2c(CNC(=O)CCc3nc4c(nc3O)cccc4)cccn2)cncc1
• Canonical SMILES: O=C(NCc1cccnc1n1cncc1)CCc1nc2ccccc2nc1O
• InChI: InChI=1S/C20H18N6O2/c27-18(8-7-17-20(28)25-16-6-2-1-5-15(16)24-17)23-12-14-4-3-9-22-19(14)26-11-10-21-13-26/h1-6,9-11,13H,7-8,12H2,(H,23,27)(H,25,28)
• InChIKey: JAWWLPZNDVRPFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxyquinoxalin-2-yl)-N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}propanamide
• IUPAC传统名: 3-(3-hydroxyquinoxalin-2-yl)-N-{[2-(imidazol-1-yl)pyridin-3-yl]methyl}propanamide
• 别名: 3-(3-hydroxyquinoxalin-2-yl)-N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 11.039268
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.3763201
• LogD (pH = 7.4): 1.8033623
• Log P: 1.8273597
• 摩尔折射率: 112.6661 cm^3
• 极化性: 40.34337 Å^3
• 极化表面积: 105.82 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: 6
• 质子供体: 2
• Log P: 0.81
• LOG S: -2.62
• 极化表面积: 105.82 Å^2
• 可自由旋转的化学键: 6