5-[(2,4-dimethyl-1H-imidazol-1-yl)methyl]-3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazole

• ChemBase编号: 376499
• 分子式: C17H20N4O4
• 平均质量: 344.3651
• 单一同位素质量: 344.14845514
• SMILES: c1(nc(on1)Cn1c(nc(c1)C)C)c1c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)c1noc(n1)Cn1cc(nc1C)C
• InChI: InChI=1S/C17H20N4O4/c1-10-8-21(11(2)18-10)9-14-19-17(20-25-14)12-6-7-13(22-3)16(24-5)15(12)23-4/h6-8H,9H2,1-5H3
• InChIKey: NQNVECRTAKHQDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2,4-dimethyl-1H-imidazol-1-yl)methyl]-3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazole
• IUPAC传统名: 5-[(2,4-dimethylimidazol-1-yl)methyl]-3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazole
• 别名: 5-[(2,4-dimethyl-1H-imidazol-1-yl)methyl]-3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.5621954
• LogD (pH = 7.4): 1.7523438
• Log P: 1.941342
• 摩尔折射率: 102.2981 cm^3
• 极化性: 35.01718 Å^3
• 极化表面积: 84.43 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: 7
• 质子供体: 0
• Log P: 2.29
• LOG S: -3.67
• 极化表面积: 84.43 Å^2
• 可自由旋转的化学键: 6