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

• ChemBase编号: 320986
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: c1(c2c(ncn2CCOc2nonc2C)c2ccccc2)c(nc([nH]1)CC)C
• Canonical SMILES: CCc1nc(c([nH]1)c1n(CCOc2nonc2C)cnc1c1ccccc1)C
• InChI: InChI=1S/C20H22N6O2/c1-4-16-22-13(2)17(23-16)19-18(15-8-6-5-7-9-15)21-12-26(19)10-11-27-20-14(3)24-28-25-20/h5-9,12H,4,10-11H2,1-3H3,(H,22,23)
• InChIKey: AKCIEYOLISVRNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[5-(2-ethyl-4-methyl-1H-imidazol-5-yl)-4-phenyl-1H-imidazol-1-yl]ethoxy}-4-methyl-1,2,5-oxadiazole
• IUPAC传统名: 3-{2-[5-(2-ethyl-5-methyl-3H-imidazol-4-yl)-4-phenylimidazol-1-yl]ethoxy}-4-methyl-1,2,5-oxadiazole
• 别名: 2-ethyl-5-methyl-3'-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-5'-phenyl-3H,3'H-4,4'-biimidazole

理论计算性质

JChem

• Acid pKa: 13.37618
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4403156
• LogD (pH = 7.4): 2.353257
• Log P: 2.3939784
• 摩尔折射率: 106.0066 cm^3
• 极化性: 41.96073 Å^3
• 极化表面积: 94.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.67
• LOG S: -5.09
• 极化表面积: 94.65 Å^2
• 可自由旋转的化学键: 7