3-(3-hydroxyquinoxalin-2-yl)-N-methyl-N-(quinolin-5-ylmethyl)propanamide

• ChemBase编号: 698733
• 分子式: C22H20N4O2
• 平均质量: 372.4198
• 单一同位素质量: 372.1586259
• SMILES: n1c(c(nc2c1cccc2)CCC(=O)N(Cc1c2c(nccc2)ccc1)C)O
• Canonical SMILES: CN(C(=O)CCc1nc2ccccc2nc1O)Cc1cccc2c1cccn2
• InChI: InChI=1S/C22H20N4O2/c1-26(14-15-6-4-10-17-16(15)7-5-13-23-17)21(27)12-11-20-22(28)25-19-9-3-2-8-18(19)24-20/h2-10,13H,11-12,14H2,1H3,(H,25,28)
• InChIKey: DASQNYZHTUSZAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxyquinoxalin-2-yl)-N-methyl-N-(quinolin-5-ylmethyl)propanamide
• IUPAC传统名: 3-(3-hydroxyquinoxalin-2-yl)-N-methyl-N-(quinolin-5-ylmethyl)propanamide
• 别名: 3-(3-hydroxy-2-quinoxalinyl)-N-methyl-N-(5-quinolinylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 11.039275
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0506406
• LogD (pH = 7.4): 3.0684092
• Log P: 3.0687408
• 摩尔折射率: 105.3791 cm^3
• 极化性: 43.325584 Å^3
• 极化表面积: 79.21 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: 2.79
• LOG S: -5.41
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 5