2-(2,6-dimethoxyphenyl)-1-(5-fluoro-2-methylphenyl)-1H-imidazole

• ChemBase编号: 511160
• 分子式: C18H17FN2O2
• 平均质量: 312.3381832
• 单一同位素质量: 312.12740601
• SMILES: c1(n(c2cc(ccc2C)F)ccn1)c1c(OC)cccc1OC
• Canonical SMILES: COc1cccc(c1c1nccn1c1cc(F)ccc1C)OC
• InChI: InChI=1S/C18H17FN2O2/c1-12-7-8-13(19)11-14(12)21-10-9-20-18(21)17-15(22-2)5-4-6-16(17)23-3/h4-11H,1-3H3
• InChIKey: PJRQDYTXEDZAMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,6-dimethoxyphenyl)-1-(5-fluoro-2-methylphenyl)-1H-imidazole
• IUPAC传统名: 2-(2,6-dimethoxyphenyl)-1-(5-fluoro-2-methylphenyl)imidazole
• 别名: 2-(2,6-dimethoxyphenyl)-1-(5-fluoro-2-methylphenyl)-1H-imidazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9264715
• LogD (pH = 7.4): 4.099119
• Log P: 4.101961
• 摩尔折射率: 107.292 cm^3
• 极化性: 34.13559 Å^3
• 极化表面积: 36.28 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.28
• LOG S: -5.13
• 极化表面积: 36.28 Å^2
• 可自由旋转的化学键: 4