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

• ChemBase编号: 527739
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: c1(n(ccn1)CCc1nc(on1)CC)c1cc2c(OC(C2)C)cc1
• Canonical SMILES: CCc1onc(n1)CCn1ccnc1c1ccc2c(c1)CC(O2)C
• InChI: InChI=1S/C18H20N4O2/c1-3-17-20-16(21-24-17)6-8-22-9-7-19-18(22)13-4-5-15-14(11-13)10-12(2)23-15/h4-5,7,9,11-12H,3,6,8,10H2,1-2H3
• InChIKey: SQVQADIRVZPKDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-3-{2-[2-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1H-imidazol-1-yl]ethyl}-1,2,4-oxadiazole
• IUPAC传统名: 5-ethyl-3-{2-[2-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)imidazol-1-yl]ethyl}-1,2,4-oxadiazole
• 别名: 5-ethyl-3-{2-[2-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1H-imidazol-1-yl]ethyl}-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7594142
• LogD (pH = 7.4): 3.390085
• Log P: 3.4149146
• 摩尔折射率: 101.7091 cm^3
• 极化性: 34.630142 Å^3
• 极化表面积: 65.97 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: -3.75
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 5