3-ethyl-5-(6-methoxy-3-methyl-1-benzofuran-2-yl)-1,2,4-oxadiazole

• ChemBase编号: 731393
• 分子式: C14H14N2O3
• 平均质量: 258.27256
• 单一同位素质量: 258.10044232
• SMILES: c1(c2nc(no2)CC)oc2c(c1C)ccc(c2)OC
• Canonical SMILES: CCc1noc(n1)c1oc2c(c1C)ccc(c2)OC
• InChI: InChI=1S/C14H14N2O3/c1-4-12-15-14(19-16-12)13-8(2)10-6-5-9(17-3)7-11(10)18-13/h5-7H,4H2,1-3H3
• InChIKey: QUCOIQXMWMGYDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-5-(6-methoxy-3-methyl-1-benzofuran-2-yl)-1,2,4-oxadiazole
• IUPAC传统名: 3-ethyl-5-(6-methoxy-3-methyl-1-benzofuran-2-yl)-1,2,4-oxadiazole
• 别名: 3-ethyl-5-(6-methoxy-3-methyl-1-benzofuran-2-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): 3.4605653
• LogD (pH = 7.4): 3.4605653
• Log P: 3.4605653
• 摩尔折射率: 81.25 cm^3
• 极化性: 27.994184 Å^3
• 极化表面积: 61.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.88
• LOG S: -3.54
• 极化表面积: 61.29 Å^2
• 可自由旋转的化学键: 3