3-{[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-1,3-oxazolidin-2-one

• ChemBase编号: 530944
• 分子式: C12H10FN3O3
• 平均质量: 263.2245032
• 单一同位素质量: 263.07061942
• SMILES: n1c(noc1CN1C(=O)OCC1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1noc(n1)CN1CCOC1=O
• InChI: InChI=1S/C12H10FN3O3/c13-9-3-1-2-8(6-9)11-14-10(19-15-11)7-16-4-5-18-12(16)17/h1-3,6H,4-5,7H2
• InChIKey: WBVKOAIIYODHBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-1,3-oxazolidin-2-one
• IUPAC传统名: 3-{[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-1,3-oxazolidin-2-one
• 别名: 3-{[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-1,3-oxazolidin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1411695
• LogD (pH = 7.4): 2.1411695
• Log P: 2.1411695
• 摩尔折射率: 74.0971 cm^3
• 极化性: 24.057568 Å^3
• 极化表面积: 68.46 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: 5
• 质子供体: 0
• Log P: 1.32
• LOG S: -2.25
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 3