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

• ChemBase编号: 835320
• 分子式: C16H16FN3O4
• 平均质量: 333.3143432
• 单一同位素质量: 333.11248423
• SMILES: c1(nc(on1)CN1C(=O)OCC1)C1(c2ccc(cc2)F)COCC1
• Canonical SMILES: Fc1ccc(cc1)C1(COCC1)c1noc(n1)CN1CCOC1=O
• InChI: InChI=1S/C16H16FN3O4/c17-12-3-1-11(2-4-12)16(5-7-22-10-16)14-18-13(24-19-14)9-20-6-8-23-15(20)21/h1-4H,5-10H2
• InChIKey: GTKVDSPIIDFEFW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.074844
• LogD (pH = 7.4): 2.074844
• Log P: 2.074844
• 摩尔折射率: 92.3965 cm^3
• 极化性: 30.667091 Å^3
• 极化表面积: 77.69 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: 0
• Log P: 1.16
• LOG S: -2.62
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 4