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

• ChemBase编号: 833659
• 分子式: C18H18N2O3S
• 平均质量: 342.41212
• 单一同位素质量: 342.10381345
• SMILES: n1c(c2oc(cc2)CSc2ccc(cc2)C)onc1C1COCC1
• Canonical SMILES: Cc1ccc(cc1)SCc1ccc(o1)c1onc(n1)C1COCC1
• InChI: InChI=1S/C18H18N2O3S/c1-12-2-5-15(6-3-12)24-11-14-4-7-16(22-14)18-19-17(20-23-18)13-8-9-21-10-13/h2-7,13H,8-11H2,1H3
• InChIKey: TZCZFTNJLYZROQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(5-{[(4-methylphenyl)sulfanyl]methyl}furan-2-yl)-3-(oxolan-3-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-(5-{[(4-methylphenyl)sulfanyl]methyl}furan-2-yl)-3-(oxolan-3-yl)-1,2,4-oxadiazole
• 别名: 5-(5-{[(4-methylphenyl)thio]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): 3.9407198
• LogD (pH = 7.4): 3.9407198
• Log P: 3.9407198
• 摩尔折射率: 105.2801 cm^3
• 极化性: 36.09826 Å^3
• 极化表面积: 61.29 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: 5
• 质子供体: 0
• Log P: 2.56
• LOG S: -3.88
• 极化表面积: 61.29 Å^2
• 可自由旋转的化学键: 5