3-(oxolan-3-yl)-5-(2-phenoxyphenyl)-1,2,4-oxadiazole

• ChemBase编号: 623059
• 分子式: C18H16N2O3
• 平均质量: 308.33124
• 单一同位素质量: 308.11609238
• SMILES: n1c(c2c(Oc3ccccc3)cccc2)onc1C1COCC1
• Canonical SMILES: C1OCC(C1)c1noc(n1)c1ccccc1Oc1ccccc1
• InChI: InChI=1S/C18H16N2O3/c1-2-6-14(7-3-1)22-16-9-5-4-8-15(16)18-19-17(20-23-18)13-10-11-21-12-13/h1-9,13H,10-12H2
• InChIKey: JHRXWQGCIJIWPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(oxolan-3-yl)-5-(2-phenoxyphenyl)-1,2,4-oxadiazole
• IUPAC传统名: 3-(oxolan-3-yl)-5-(2-phenoxyphenyl)-1,2,4-oxadiazole
• 别名: 5-(2-phenoxyphenyl)-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): 3.8424234
• LogD (pH = 7.4): 3.8424234
• Log P: 3.8424234
• 摩尔折射率: 96.6366 cm^3
• 极化性: 33.29662 Å^3
• 极化表面积: 57.38 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: 3.54
• LOG S: -4.47
• 极化表面积: 57.38 Å^2
• 可自由旋转的化学键: 4