1-(4-fluorophenyl)-3-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]propan-1-one

• ChemBase编号: 714359
• 分子式: C15H15FN2O3
• 平均质量: 290.2896032
• 单一同位素质量: 290.10667057
• SMILES: n1c(noc1CCC(=O)c1ccc(cc1)F)C1COCC1
• Canonical SMILES: Fc1ccc(cc1)C(=O)CCc1onc(n1)C1COCC1
• InChI: InChI=1S/C15H15FN2O3/c16-12-3-1-10(2-4-12)13(19)5-6-14-17-15(18-21-14)11-7-8-20-9-11/h1-4,11H,5-9H2
• InChIKey: FZLRAACFPVITIK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.748172
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.117255
• LogD (pH = 7.4): 2.1172547
• Log P: 2.117255
• 摩尔折射率: 74.6617 cm^3
• 极化性: 27.624233 Å^3
• 极化表面积: 65.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.28
• LOG S: -2.41
• 极化表面积: 65.22 Å^2
• 可自由旋转的化学键: 5