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

• ChemBase编号: 544216
• 分子式: C20H17FN2O3
• 平均质量: 352.3589832
• 单一同位素质量: 352.12232063
• SMILES: n1c(C2(c3ccc(cc3)F)COCC2)noc1c1cc(C(=O)C)ccc1
• Canonical SMILES: Fc1ccc(cc1)C1(CCOC1)c1noc(n1)c1cccc(c1)C(=O)C
• InChI: InChI=1S/C20H17FN2O3/c1-13(24)14-3-2-4-15(11-14)18-22-19(23-26-18)20(9-10-25-12-20)16-5-7-17(21)8-6-16/h2-8,11H,9-10,12H2,1H3
• InChIKey: BOPWCVAJPUIVJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{3-[3-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl}phenyl)ethan-1-one
• IUPAC传统名: 1-(3-{3-[3-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl}phenyl)ethanone
• 别名: 1-(3-{3-[3-(4-fluorophenyl)tetrahydro-3-furanyl]-1,2,4-oxadiazol-5-yl}phenyl)ethanone

理论计算性质

JChem

• Acid pKa: 15.876737
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7523758
• LogD (pH = 7.4): 3.7523758
• Log P: 3.7523758
• 摩尔折射率: 116.1054 cm^3
• 极化性: 35.964005 Å^3
• 极化表面积: 65.22 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: 5
• 质子供体: 0
• Log P: 2.52
• LOG S: -3.92
• 极化表面积: 65.22 Å^2
• 可自由旋转的化学键: 4