3-(3-hydroxyquinoxalin-2-yl)-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)propanamide

• ChemBase编号: 378538
• 分子式: C17H18N4O2S2
• 平均质量: 374.48042
• 单一同位素质量: 374.08711784
• SMILES: n1c(c(nc2c1cccc2)CCC(=O)NCc1nc(sc1)CSC)O
• Canonical SMILES: CSCc1scc(n1)CNC(=O)CCc1nc2ccccc2nc1O
• InChI: InChI=1S/C17H18N4O2S2/c1-24-10-16-19-11(9-25-16)8-18-15(22)7-6-14-17(23)21-13-5-3-2-4-12(13)20-14/h2-5,9H,6-8,10H2,1H3,(H,18,22)(H,21,23)
• InChIKey: UIIUYSLKFZPWOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxyquinoxalin-2-yl)-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)propanamide
• IUPAC传统名: 3-(3-hydroxyquinoxalin-2-yl)-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)propanamide
• 别名: 3-(3-hydroxy-2-quinoxalinyl)-N-({2-[(methylthio)methyl]-1,3-thiazol-4-yl}methyl)propanamide

理论计算性质

JChem

• Acid pKa: 11.039184
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1642497
• LogD (pH = 7.4): 2.1642148
• Log P: 2.164314
• 摩尔折射率: 98.1682 cm^3
• 极化性: 39.35289 Å^3
• 极化表面积: 88.0 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: 2.07
• LOG S: -3.7
• 极化表面积: 88.0 Å^2
• 可自由旋转的化学键: 7