2-[5-(2,3-difluoro-6-methoxyphenyl)-4-phenyl-1H-imidazol-1-yl]-2-ethylpropane-1,3-diol

• ChemBase编号: 824136
• 分子式: C21H22F2N2O3
• 平均质量: 388.4077864
• 单一同位素质量: 388.15984901
• SMILES: c1(c2c(c(ccc2OC)F)F)n(cnc1c1ccccc1)C(CO)(CO)CC
• Canonical SMILES: CCC(n1cnc(c1c1c(OC)ccc(c1F)F)c1ccccc1)(CO)CO
• InChI: InChI=1S/C21H22F2N2O3/c1-3-21(11-26,12-27)25-13-24-19(14-7-5-4-6-8-14)20(25)17-16(28-2)10-9-15(22)18(17)23/h4-10,13,26-27H,3,11-12H2,1-2H3
• InChIKey: LCNRIEILFXWUMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(2,3-difluoro-6-methoxyphenyl)-4-phenyl-1H-imidazol-1-yl]-2-ethylpropane-1,3-diol
• IUPAC传统名: 2-[5-(2,3-difluoro-6-methoxyphenyl)-4-phenylimidazol-1-yl]-2-ethylpropane-1,3-diol
• 别名: 2-[5-(2,3-difluoro-6-methoxyphenyl)-4-phenyl-1H-imidazol-1-yl]-2-ethylpropane-1,3-diol

理论计算性质

JChem

• Acid pKa: 14.313833
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.2212906
• LogD (pH = 7.4): 3.28821
• Log P: 3.2891488
• 摩尔折射率: 102.0004 cm^3
• 极化性: 41.22596 Å^3
• 极化表面积: 67.51 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: 2
• Log P: 3.07
• LOG S: -4.65
• 极化表面积: 67.51 Å^2
• 可自由旋转的化学键: 7