2-[5-(2-fluoro-6-methoxyphenyl)-4-phenyl-1H-imidazol-1-yl]-1-phenylethan-1-ol

• ChemBase编号: 597176
• 分子式: C24H21FN2O2
• 平均质量: 388.4341432
• 单一同位素质量: 388.15870614
• SMILES: c1(n(cnc1c1ccccc1)CC(c1ccccc1)O)c1c(F)cccc1OC
• Canonical SMILES: COc1cccc(c1c1n(cnc1c1ccccc1)CC(c1ccccc1)O)F
• InChI: InChI=1S/C24H21FN2O2/c1-29-21-14-8-13-19(25)22(21)24-23(18-11-6-3-7-12-18)26-16-27(24)15-20(28)17-9-4-2-5-10-17/h2-14,16,20,28H,15H2,1H3
• InChIKey: BQZCJLBYBWGHHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(2-fluoro-6-methoxyphenyl)-4-phenyl-1H-imidazol-1-yl]-1-phenylethan-1-ol
• IUPAC传统名: 2-[5-(2-fluoro-6-methoxyphenyl)-4-phenylimidazol-1-yl]-1-phenylethanol
• 别名: 2-[5-(2-fluoro-6-methoxyphenyl)-4-phenyl-1H-imidazol-1-yl]-1-phenylethanol

理论计算性质

JChem

• Acid pKa: 14.018133
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.6714225
• LogD (pH = 7.4): 4.756694
• Log P: 4.7579226
• 摩尔折射率: 110.9421 cm^3
• 极化性: 45.066113 Å^3
• 极化表面积: 47.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.01
• LOG S: -5.46
• 极化表面积: 47.28 Å^2
• 可自由旋转的化学键: 6