2,3-dimethyl-N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}quinoxaline-6-carboxamide

• ChemBase编号: 484103
• 分子式: C23H22N4O2
• 平均质量: 386.44638
• 单一同位素质量: 386.17427596
• SMILES: n1c2c(nc(c1C)C)ccc(C(=O)NCCOc1c3nc(ccc3ccc1)C)c2
• Canonical SMILES: Cc1ccc2c(n1)c(OCCNC(=O)c1ccc3c(c1)nc(c(n3)C)C)ccc2
• InChI: InChI=1S/C23H22N4O2/c1-14-7-8-17-5-4-6-21(22(17)25-14)29-12-11-24-23(28)18-9-10-19-20(13-18)27-16(3)15(2)26-19/h4-10,13H,11-12H2,1-3H3,(H,24,28)
• InChIKey: VNFFMXINPZLZCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}quinoxaline-6-carboxamide
• IUPAC传统名: 2,3-dimethyl-N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}quinoxaline-6-carboxamide
• 别名: 2,3-dimethyl-N-{2-[(2-methyl-8-quinolinyl)oxy]ethyl}-6-quinoxalinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.782185
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5652306
• LogD (pH = 7.4): 2.5691593
• Log P: 2.5692096
• 摩尔折射率: 109.6735 cm^3
• 极化性: 44.786766 Å^3
• 极化表面积: 77.0 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: 5
• 质子供体: 1
• Log P: 2.99
• LOG S: -5.68
• 极化表面积: 77.0 Å^2
• 可自由旋转的化学键: 5