1-(2,5-dimethoxyphenyl)-2-(2,2-dimethyloxan-4-yl)-1H-imidazole

• ChemBase编号: 573842
• 分子式: C18H24N2O3
• 平均质量: 316.39476
• 单一同位素质量: 316.17869264
• SMILES: n1(c(ncc1)C1CC(OCC1)(C)C)c1cc(ccc1OC)OC
• Canonical SMILES: COc1ccc(cc1n1ccnc1C1CCOC(C1)(C)C)OC
• InChI: InChI=1S/C18H24N2O3/c1-18(2)12-13(7-10-23-18)17-19-8-9-20(17)15-11-14(21-3)5-6-16(15)22-4/h5-6,8-9,11,13H,7,10,12H2,1-4H3
• InChIKey: QKEFFDCURCMOHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,5-dimethoxyphenyl)-2-(2,2-dimethyloxan-4-yl)-1H-imidazole
• IUPAC传统名: 1-(2,5-dimethoxyphenyl)-2-(2,2-dimethyloxan-4-yl)imidazole
• 别名: 1-(2,5-dimethoxyphenyl)-2-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-1H-imidazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8238505
• LogD (pH = 7.4): 2.5979028
• Log P: 2.66229
• 摩尔折射率: 99.1812 cm^3
• 极化性: 35.227726 Å^3
• 极化表面积: 45.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.31
• LOG S: -4.33
• 极化表面积: 45.51 Å^2
• 可自由旋转的化学键: 4