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

• ChemBase编号: 353571
• 分子式: C17H19N5O2S
• 平均质量: 357.43006
• 单一同位素质量: 357.12594587
• SMILES: c1(n(ccn1)C)SCCNC(=O)CCc1nc2c(nc1O)cccc2
• Canonical SMILES: O=C(CCc1nc2ccccc2nc1O)NCCSc1nccn1C
• InChI: InChI=1S/C17H19N5O2S/c1-22-10-8-19-17(22)25-11-9-18-15(23)7-6-14-16(24)21-13-5-3-2-4-12(13)20-14/h2-5,8,10H,6-7,9,11H2,1H3,(H,18,23)(H,21,24)
• InChIKey: WQKSJRSZVUDBNR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.039247
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7449884
• LogD (pH = 7.4): 1.9196577
• Log P: 1.9226456
• 摩尔折射率: 96.3244 cm^3
• 极化性: 38.312828 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: 1.92
• LOG S: -3.45
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 7