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

• ChemBase编号: 403046
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: n1(c(ncc1)c1cc(c(cc1)OC)OC)Cc1nc(no1)CC(C)C
• Canonical SMILES: COc1cc(ccc1OC)c1nccn1Cc1onc(n1)CC(C)C
• InChI: InChI=1S/C18H22N4O3/c1-12(2)9-16-20-17(25-21-16)11-22-8-7-19-18(22)13-5-6-14(23-3)15(10-13)24-4/h5-8,10,12H,9,11H2,1-4H3
• InChIKey: HQQSUBKDGWZCCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2-(3,4-dimethoxyphenyl)-1H-imidazol-1-yl]methyl}-3-(2-methylpropyl)-1,2,4-oxadiazole
• IUPAC传统名: 5-{[2-(3,4-dimethoxyphenyl)imidazol-1-yl]methyl}-3-(2-methylpropyl)-1,2,4-oxadiazole
• 别名: 5-{[2-(3,4-dimethoxyphenyl)-1H-imidazol-1-yl]methyl}-3-isobutyl-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): 2.720396
• LogD (pH = 7.4): 3.2942224
• Log P: 3.3138382
• 摩尔折射率: 104.8941 cm^3
• 极化性: 36.202606 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: 2.84
• LOG S: -4.12
• 极化表面积: 75.2 Å^2
• 可自由旋转的化学键: 7