3-(3-hydroxyquinoxalin-2-yl)-N-{[1-(4-methylphenyl)pyrrolidin-3-yl]methyl}propanamide

• ChemBase编号: 833486
• 分子式: C23H26N4O2
• 平均质量: 390.47814
• 单一同位素质量: 390.20557609
• SMILES: n1c(c(nc2c1cccc2)CCC(=O)NCC1CN(c2ccc(cc2)C)CC1)O
• Canonical SMILES: O=C(CCc1nc2ccccc2nc1O)NCC1CCN(C1)c1ccc(cc1)C
• InChI: InChI=1S/C23H26N4O2/c1-16-6-8-18(9-7-16)27-13-12-17(15-27)14-24-22(28)11-10-21-23(29)26-20-5-3-2-4-19(20)25-21/h2-9,17H,10-15H2,1H3,(H,24,28)(H,26,29)
• InChIKey: PDLBKHKKMNQTGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxyquinoxalin-2-yl)-N-{[1-(4-methylphenyl)pyrrolidin-3-yl]methyl}propanamide
• IUPAC传统名: 3-(3-hydroxyquinoxalin-2-yl)-N-{[1-(4-methylphenyl)pyrrolidin-3-yl]methyl}propanamide
• 别名: 3-(3-hydroxy-2-quinoxalinyl)-N-{[1-(4-methylphenyl)-3-pyrrolidinyl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 11.039273
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.126938
• LogD (pH = 7.4): 3.4457219
• Log P: 3.4518735
• 摩尔折射率: 113.0575 cm^3
• 极化性: 44.38108 Å^3
• 极化表面积: 78.35 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: 4
• 质子供体: 2
• Log P: 3.13
• LOG S: -4.72
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 6