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

• ChemBase编号: 394517
• 分子式: C15H16N2O4
• 平均质量: 288.29854
• 单一同位素质量: 288.111007
• SMILES: n1c(noc1COc1ccc(C(=O)C)cc1)C1COCC1
• Canonical SMILES: CC(=O)c1ccc(cc1)OCc1onc(n1)C1COCC1
• InChI: InChI=1S/C15H16N2O4/c1-10(18)11-2-4-13(5-3-11)20-9-14-16-15(17-21-14)12-6-7-19-8-12/h2-5,12H,6-9H2,1H3
• InChIKey: HCPZIXXFSOSRQQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.266708
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5031433
• LogD (pH = 7.4): 1.5031433
• Log P: 1.5031433
• 摩尔折射率: 76.0998 cm^3
• 极化性: 28.593344 Å^3
• 极化表面积: 74.45 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: 6
• 质子供体: 0
• Log P: 0.77
• LOG S: -1.96
• 极化表面积: 74.45 Å^2
• 可自由旋转的化学键: 5