2-(5-fluoro-2-methoxyphenyl)-1-[2-methoxy-2-(thiophen-2-yl)ethyl]-1H-imidazole

• ChemBase编号: 476524
• 分子式: C17H17FN2O2S
• 平均质量: 332.3924832
• 单一同位素质量: 332.09947701
• SMILES: c1(c2c(ccc(c2)F)OC)n(CC(c2sccc2)OC)ccn1
• Canonical SMILES: COc1ccc(cc1c1nccn1CC(c1cccs1)OC)F
• InChI: InChI=1S/C17H17FN2O2S/c1-21-14-6-5-12(18)10-13(14)17-19-7-8-20(17)11-15(22-2)16-4-3-9-23-16/h3-10,15H,11H2,1-2H3
• InChIKey: RMJRBBFEDPKOPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-fluoro-2-methoxyphenyl)-1-[2-methoxy-2-(thiophen-2-yl)ethyl]-1H-imidazole
• IUPAC传统名: 2-(5-fluoro-2-methoxyphenyl)-1-[2-methoxy-2-(thiophen-2-yl)ethyl]imidazole
• 别名: 2-(5-fluoro-2-methoxyphenyl)-1-[2-methoxy-2-(2-thienyl)ethyl]-1H-imidazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3411217
• LogD (pH = 7.4): 3.7290325
• Log P: 3.7383988
• 摩尔折射率: 97.9069 cm^3
• 极化性: 33.98449 Å^3
• 极化表面积: 36.28 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: 3
• 质子供体: 0
• Log P: 3.37
• LOG S: -4.5
• 极化表面积: 36.28 Å^2
• 可自由旋转的化学键: 6