3-(3-hydroxyquinoxalin-2-yl)-N-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}propanamide

• ChemBase编号: 846800
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: n1(c(cnc1)CNC(=O)CCc1nc2c(nc1O)cccc2)CC(C)C
• Canonical SMILES: CC(Cn1cncc1CNC(=O)CCc1nc2ccccc2nc1O)C
• InChI: InChI=1S/C19H23N5O2/c1-13(2)11-24-12-20-9-14(24)10-21-18(25)8-7-17-19(26)23-16-6-4-3-5-15(16)22-17/h3-6,9,12-13H,7-8,10-11H2,1-2H3,(H,21,25)(H,23,26)
• InChIKey: RQTYEYDVAODFLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxyquinoxalin-2-yl)-N-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}propanamide
• IUPAC传统名: 3-(3-hydroxyquinoxalin-2-yl)-N-{[3-(2-methylpropyl)imidazol-4-yl]methyl}propanamide
• 别名: 3-(3-hydroxy-2-quinoxalinyl)-N-[(1-isobutyl-1H-imidazol-5-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 11.039297
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4816161
• LogD (pH = 7.4): 1.9242523
• Log P: 1.9569204
• 摩尔折射率: 98.0343 cm^3
• 极化性: 38.92457 Å^3
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.52
• LOG S: -3.08
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 7