1-(4-fluorophenyl)-5-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]pentane-1,5-dione

• ChemBase编号: 796974
• 分子式: C20H18FNO4
• 平均质量: 355.3596232
• 单一同位素质量: 355.12198628
• SMILES: O1C(=O)N([C@H](C1)c1ccccc1)C(=O)CCCC(=O)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C(=O)CCCC(=O)N1C(=O)OC[C@@H]1c1ccccc1
• InChI: InChI=1S/C20H18FNO4/c21-16-11-9-15(10-12-16)18(23)7-4-8-19(24)22-17(13-26-20(22)25)14-5-2-1-3-6-14/h1-3,5-6,9-12,17H,4,7-8,13H2/t17-/m1/s1
• InChIKey: XXSSRSVXDNUAQX-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-5-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]pentane-1,5-dione
• IUPAC传统名: 1-(4-fluorophenyl)-5-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]pentane-1,5-dione
• 别名: 3-[5-(4-Fluorophenyl)-1,5-dioxopentyl]-4-phenyl-(4S)-2-oxazolidinone

登记号

• CAS号: 189028-93-1

理论计算性质

• Acid pKa: 16.171059
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5803747
• LogD (pH = 7.4): 3.5803747
• Log P: 3.5803747
• 摩尔折射率: 92.3937 cm^3
• 极化性: 35.64839 Å^3
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%