3-{1-[3-(3-hydroxyquinoxalin-2-yl)propanoyl]piperidin-4-yl}-1,3-oxazolidin-2-one

• ChemBase编号: 536389
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: C1(=O)N(C2CCN(C(=O)CCc3nc4c(nc3O)cccc4)CC2)CCO1
• Canonical SMILES: O=C(N1CCC(CC1)N1CCOC1=O)CCc1nc2ccccc2nc1O
• InChI: InChI=1S/C19H22N4O4/c24-17(22-9-7-13(8-10-22)23-11-12-27-19(23)26)6-5-16-18(25)21-15-4-2-1-3-14(15)20-16/h1-4,13H,5-12H2,(H,21,25)
• InChIKey: OGGNRBHPHFYZOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[3-(3-hydroxyquinoxalin-2-yl)propanoyl]piperidin-4-yl}-1,3-oxazolidin-2-one
• IUPAC传统名: 3-{1-[3-(3-hydroxyquinoxalin-2-yl)propanoyl]piperidin-4-yl}-1,3-oxazolidin-2-one
• 别名: 3-{1-[3-(3-hydroxy-2-quinoxalinyl)propanoyl]-4-piperidinyl}-1,3-oxazolidin-2-one

理论计算性质

JChem

• Acid pKa: 11.039274
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.88806486
• LogD (pH = 7.4): 0.8879812
• Log P: 0.88807964
• 摩尔折射率: 96.2221 cm^3
• 极化性: 38.591274 Å^3
• 极化表面积: 95.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.51
• LOG S: -3.19
• 极化表面积: 95.86 Å^2
• 可自由旋转的化学键: 4