3-(3-hydroxyquinoxalin-2-yl)-1-(4-methanesulfonylpiperazin-1-yl)propan-1-one

• ChemBase编号: 785413
• 分子式: C16H20N4O4S
• 平均质量: 364.4194
• 单一同位素质量: 364.12052614
• SMILES: S(=O)(=O)(N1CCN(C(=O)CCc2nc3c(nc2O)cccc3)CC1)C
• Canonical SMILES: O=C(N1CCN(CC1)S(=O)(=O)C)CCc1nc2ccccc2nc1O
• InChI: InChI=1S/C16H20N4O4S/c1-25(23,24)20-10-8-19(9-11-20)15(21)7-6-14-16(22)18-13-5-3-2-4-12(13)17-14/h2-5H,6-11H2,1H3,(H,18,22)
• InChIKey: ZGNAQRBDFSDOJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxyquinoxalin-2-yl)-1-(4-methanesulfonylpiperazin-1-yl)propan-1-one
• IUPAC传统名: 3-(3-hydroxyquinoxalin-2-yl)-1-(4-methanesulfonylpiperazin-1-yl)propan-1-one
• 别名: 3-{3-[4-(methylsulfonyl)piperazin-1-yl]-3-oxopropyl}quinoxalin-2-ol

理论计算性质

JChem

• Acid pKa: 11.039274
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.24434899
• LogD (pH = 7.4): -0.24443276
• Log P: -0.24433427
• 摩尔折射率: 90.7675 cm^3
• 极化性: 37.219288 Å^3
• 极化表面积: 103.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.02
• LOG S: -2.73
• 极化表面积: 103.7 Å^2
• 可自由旋转的化学键: 3