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

• ChemBase编号: 636448
• 分子式: C19H20N2O3
• 平均质量: 324.3737
• 单一同位素质量: 324.14739251
• SMILES: n1c(noc1CCc1oc(cc1)c1ccc(cc1)C)C1COCC1
• Canonical SMILES: Cc1ccc(cc1)c1ccc(o1)CCc1onc(n1)C1COCC1
• InChI: InChI=1S/C19H20N2O3/c1-13-2-4-14(5-3-13)17-8-6-16(23-17)7-9-18-20-19(21-24-18)15-10-11-22-12-15/h2-6,8,15H,7,9-12H2,1H3
• InChIKey: PDUNMAXEWUEFJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[5-(4-methylphenyl)furan-2-yl]ethyl}-3-(oxolan-3-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-{2-[5-(4-methylphenyl)furan-2-yl]ethyl}-3-(oxolan-3-yl)-1,2,4-oxadiazole
• 别名: 5-{2-[5-(4-methylphenyl)-2-furyl]ethyl}-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): 3.7119937
• LogD (pH = 7.4): 3.7119937
• Log P: 3.711994
• 摩尔折射率: 91.6576 cm^3
• 极化性: 35.38119 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: 3.26
• LOG S: -4.35
• 极化表面积: 61.29 Å^2
• 可自由旋转的化学键: 5