3-(3-hydroxyquinoxalin-2-yl)-N-[1-(1H-indol-2-yl)ethyl]-N-methylpropanamide

• ChemBase编号: 620911
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: c1([nH]c2c(c1)cccc2)C(N(C(=O)CCc1nc2c(nc1O)cccc2)C)C
• Canonical SMILES: Oc1nc2ccccc2nc1CCC(=O)N(C(c1cc2c([nH]1)cccc2)C)C
• InChI: InChI=1S/C22H22N4O2/c1-14(20-13-15-7-3-4-8-16(15)23-20)26(2)21(27)12-11-19-22(28)25-18-10-6-5-9-17(18)24-19/h3-10,13-14,23H,11-12H2,1-2H3,(H,25,28)
• InChIKey: DSNKLRHSJIVHSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxyquinoxalin-2-yl)-N-[1-(1H-indol-2-yl)ethyl]-N-methylpropanamide
• IUPAC传统名: 3-(3-hydroxyquinoxalin-2-yl)-N-[1-(1H-indol-2-yl)ethyl]-N-methylpropanamide
• 别名: 3-(3-hydroxy-2-quinoxalinyl)-N-[1-(1H-indol-2-yl)ethyl]-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 11.039262
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.3464096
• LogD (pH = 7.4): 3.3463259
• Log P: 3.3464243
• 摩尔折射率: 106.8406 cm^3
• 极化性: 43.755417 Å^3
• 极化表面积: 82.11 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: 2
• Log P: 3.2
• LOG S: -5.77
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 5