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

• ChemBase编号: 856250
• 分子式: C13H14N2O3S
• 平均质量: 278.32686
• 单一同位素质量: 278.07251332
• SMILES: n1c(noc1Cc1cc(sc1)C(=O)C)C1COCC1
• Canonical SMILES: CC(=O)c1scc(c1)Cc1onc(n1)C1COCC1
• InChI: InChI=1S/C13H14N2O3S/c1-8(16)11-4-9(7-19-11)5-12-14-13(15-18-12)10-2-3-17-6-10/h4,7,10H,2-3,5-6H2,1H3
• InChIKey: MIUITAXQTZJFRB-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]methyl}thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]methyl}thiophen-2-yl)ethanone
• 别名: 1-(4-{[3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazol-5-yl]methyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.926175
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7322186
• LogD (pH = 7.4): 1.7322186
• Log P: 1.7322186
• 摩尔折射率: 71.7495 cm^3
• 极化性: 26.55485 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: 0.35
• LOG S: -1.53
• 极化表面积: 65.22 Å^2
• 可自由旋转的化学键: 4