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

• ChemBase编号: 465277
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: n1(c(nc(c1)C)CC)Cc1nc(no1)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)Cc1noc(n1)Cn1cc(nc1CC)C
• InChI: InChI=1S/C18H22N4O3/c1-5-17-19-12(2)10-22(17)11-18-20-16(21-25-18)9-13-6-7-14(23-3)15(8-13)24-4/h6-8,10H,5,9,11H2,1-4H3
• InChIKey: PVXIPZLCJYAYFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3,4-dimethoxyphenyl)methyl]-5-[(2-ethyl-4-methyl-1H-imidazol-1-yl)methyl]-1,2,4-oxadiazole
• IUPAC传统名: 3-[(3,4-dimethoxyphenyl)methyl]-5-[(2-ethyl-4-methylimidazol-1-yl)methyl]-1,2,4-oxadiazole
• 别名: 3-(3,4-dimethoxybenzyl)-5-[(2-ethyl-4-methyl-1H-imidazol-1-yl)methyl]-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4372435
• LogD (pH = 7.4): 2.6001768
• Log P: 2.7491739
• 摩尔折射率: 94.397 cm^3
• 极化性: 35.396183 Å^3
• 极化表面积: 75.2 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.07
• LOG S: -3.46
• 极化表面积: 75.2 Å^2
• 可自由旋转的化学键: 7