1-(4-hydroxy-1,2-oxazolidin-2-yl)-3-(3-hydroxyquinoxalin-2-yl)propan-1-one

• ChemBase编号: 475041
• 分子式: C14H15N3O4
• 平均质量: 289.2866
• 单一同位素质量: 289.10625598
• SMILES: N1(OCC(C1)O)C(=O)CCc1nc2c(nc1O)cccc2
• Canonical SMILES: OC1CON(C1)C(=O)CCc1nc2ccccc2nc1O
• InChI: InChI=1S/C14H15N3O4/c18-9-7-17(21-8-9)13(19)6-5-12-14(20)16-11-4-2-1-3-10(11)15-12/h1-4,9,18H,5-8H2,(H,16,20)
• InChIKey: XAMRACDDBGSZPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-hydroxy-1,2-oxazolidin-2-yl)-3-(3-hydroxyquinoxalin-2-yl)propan-1-one
• IUPAC传统名: 1-(4-hydroxy-1,2-oxazolidin-2-yl)-3-(3-hydroxyquinoxalin-2-yl)propan-1-one
• 别名: 3-[3-(4-hydroxy-2-isoxazolidinyl)-3-oxopropyl]-2-quinoxalinol

理论计算性质

JChem

• Acid pKa: 11.038699
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.5358414
• LogD (pH = 7.4): 0.5357574
• Log P: 0.53585607
• 摩尔折射率: 72.1889 cm^3
• 极化性: 29.528158 Å^3
• 极化表面积: 95.78 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: 2
• Log P: -0.24
• LOG S: -2.42
• 极化表面积: 95.78 Å^2
• 可自由旋转的化学键: 3