2-methyl-4-{5-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]furan-2-yl}but-3-yn-2-ol

• ChemBase编号: 866000
• 分子式: C15H16N2O4
• 平均质量: 288.29854
• 单一同位素质量: 288.111007
• SMILES: n1c(c2oc(C#CC(O)(C)C)cc2)onc1C1COCC1
• Canonical SMILES: CC(C#Cc1ccc(o1)c1onc(n1)C1COCC1)(O)C
• InChI: InChI=1S/C15H16N2O4/c1-15(2,18)7-5-11-3-4-12(20-11)14-16-13(17-21-14)10-6-8-19-9-10/h3-4,10,18H,6,8-9H2,1-2H3
• InChIKey: CQUDDFMYFOICLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-{5-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]furan-2-yl}but-3-yn-2-ol
• IUPAC传统名: 2-methyl-4-{5-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]furan-2-yl}but-3-yn-2-ol
• 别名: 2-methyl-4-{5-[3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazol-5-yl]-2-furyl}but-3-yn-2-ol

理论计算性质

JChem

• Acid pKa: 13.583313
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5140098
• LogD (pH = 7.4): 1.5140096
• Log P: 1.5140098
• 摩尔折射率: 84.169 cm^3
• 极化性: 28.635273 Å^3
• 极化表面积: 81.52 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: 1
• Log P: 1.33
• LOG S: -2.44
• 极化表面积: 81.52 Å^2
• 可自由旋转的化学键: 4