3-(3-hydroxyquinoxalin-2-yl)-N-[1-(1-methyl-1H-imidazol-2-yl)butyl]propanamide

• ChemBase编号: 622396
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(n(ccn1)C)C(NC(=O)CCc1nc2c(nc1O)cccc2)CCC
• Canonical SMILES: CCCC(c1nccn1C)NC(=O)CCc1nc2ccccc2nc1O
• InChI: InChI=1S/C19H23N5O2/c1-3-6-15(18-20-11-12-24(18)2)22-17(25)10-9-16-19(26)23-14-8-5-4-7-13(14)21-16/h4-5,7-8,11-12,15H,3,6,9-10H2,1-2H3,(H,22,25)(H,23,26)
• InChIKey: FTXLFZYJTODTLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxyquinoxalin-2-yl)-N-[1-(1-methyl-1H-imidazol-2-yl)butyl]propanamide
• IUPAC传统名: 3-(3-hydroxyquinoxalin-2-yl)-N-[1-(1-methylimidazol-2-yl)butyl]propanamide
• 别名: 3-(3-hydroxy-2-quinoxalinyl)-N-[1-(1-methyl-1H-imidazol-2-yl)butyl]propanamide

理论计算性质

JChem

• Acid pKa: 11.033321
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8916004
• LogD (pH = 7.4): 2.386443
• Log P: 2.4016378
• 摩尔折射率: 97.3585 cm^3
• 极化性: 38.925423 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: 1.95
• LOG S: -3.44
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 7