3-{2-[2-(3,5-dimethyl-1-benzofuran-2-yl)-1H-imidazol-1-yl]ethyl}-5-ethyl-1,2,4-oxadiazole

• ChemBase编号: 856034
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: c1(c2n(ccn2)CCc2nc(on2)CC)c(c2c(o1)ccc(c2)C)C
• Canonical SMILES: CCc1onc(n1)CCn1ccnc1c1oc2c(c1C)cc(cc2)C
• InChI: InChI=1S/C19H20N4O2/c1-4-17-21-16(22-25-17)7-9-23-10-8-20-19(23)18-13(3)14-11-12(2)5-6-15(14)24-18/h5-6,8,10-11H,4,7,9H2,1-3H3
• InChIKey: ZMEZPWXDMXGCRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[2-(3,5-dimethyl-1-benzofuran-2-yl)-1H-imidazol-1-yl]ethyl}-5-ethyl-1,2,4-oxadiazole
• IUPAC传统名: 3-{2-[2-(3,5-dimethyl-1-benzofuran-2-yl)imidazol-1-yl]ethyl}-5-ethyl-1,2,4-oxadiazole
• 别名: 3-{2-[2-(3,5-dimethyl-1-benzofuran-2-yl)-1H-imidazol-1-yl]ethyl}-5-ethyl-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): 4.2273865
• LogD (pH = 7.4): 4.3178186
• Log P: 4.319124
• 摩尔折射率: 106.3185 cm^3
• 极化性: 37.151836 Å^3
• 极化表面积: 69.88 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: 2.9
• LOG S: -4.13
• 极化表面积: 69.88 Å^2
• 可自由旋转的化学键: 5