5-{5-[(methylsulfanyl)methyl]furan-2-yl}-3-(oxolan-3-yl)-1,2,4-oxadiazole

• ChemBase编号: 421824
• 分子式: C12H14N2O3S
• 平均质量: 266.31616
• 单一同位素质量: 266.07251332
• SMILES: n1c(c2oc(cc2)CSC)onc1C1COCC1
• Canonical SMILES: CSCc1ccc(o1)c1onc(n1)C1COCC1
• InChI: InChI=1S/C12H14N2O3S/c1-18-7-9-2-3-10(16-9)12-13-11(14-17-12)8-4-5-15-6-8/h2-3,8H,4-7H2,1H3
• InChIKey: VUSJSNDSMDXZLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{5-[(methylsulfanyl)methyl]furan-2-yl}-3-(oxolan-3-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-{5-[(methylsulfanyl)methyl]furan-2-yl}-3-(oxolan-3-yl)-1,2,4-oxadiazole
• 别名: 5-{5-[(methylthio)methyl]-2-furyl}-3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9950167
• LogD (pH = 7.4): 1.9950167
• Log P: 1.9950167
• 摩尔折射率: 80.3137 cm^3
• 极化性: 26.637932 Å^3
• 极化表面积: 61.29 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: 0.87
• LOG S: -1.89
• 极化表面积: 61.29 Å^2
• 可自由旋转的化学键: 4