2-[2-(2-fluoro-4,5-dimethoxyphenyl)-1H-imidazol-1-yl]-1-phenylethan-1-ol

• ChemBase编号: 316168
• 分子式: C19H19FN2O3
• 平均质量: 342.3641632
• 单一同位素质量: 342.1379707
• SMILES: c1(c2c(cc(c(c2)OC)OC)F)n(CC(c2ccccc2)O)ccn1
• Canonical SMILES: COc1cc(c(cc1OC)F)c1nccn1CC(c1ccccc1)O
• InChI: InChI=1S/C19H19FN2O3/c1-24-17-10-14(15(20)11-18(17)25-2)19-21-8-9-22(19)12-16(23)13-6-4-3-5-7-13/h3-11,16,23H,12H2,1-2H3
• InChIKey: COXHHONWKRFPNV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.018172
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.647281
• LogD (pH = 7.4): 3.0161436
• Log P: 3.0247197
• 摩尔折射率: 102.729 cm^3
• 极化性: 35.91899 Å^3
• 极化表面积: 56.51 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: 4
• 质子供体: 1
• Log P: 2.83
• LOG S: -4.11
• 极化表面积: 56.51 Å^2
• 可自由旋转的化学键: 6