2-{2-[5-(3-fluoro-5-methylphenyl)-4-phenyl-1H-imidazol-1-yl]ethoxy}ethan-1-ol

• ChemBase编号: 535834
• 分子式: C20H21FN2O2
• 平均质量: 340.3913432
• 单一同位素质量: 340.15870614
• SMILES: n1c(c(n(c1)CCOCCO)c1cc(cc(c1)C)F)c1ccccc1
• Canonical SMILES: OCCOCCn1cnc(c1c1cc(C)cc(c1)F)c1ccccc1
• InChI: InChI=1S/C20H21FN2O2/c1-15-11-17(13-18(21)12-15)20-19(16-5-3-2-4-6-16)22-14-23(20)7-9-25-10-8-24/h2-6,11-14,24H,7-10H2,1H3
• InChIKey: FSONTZXSXFSGDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[5-(3-fluoro-5-methylphenyl)-4-phenyl-1H-imidazol-1-yl]ethoxy}ethan-1-ol
• IUPAC传统名: 2-{2-[5-(3-fluoro-5-methylphenyl)-4-phenylimidazol-1-yl]ethoxy}ethanol
• 别名: 2-{2-[5-(3-fluoro-5-methylphenyl)-4-phenyl-1H-imidazol-1-yl]ethoxy}ethanol

理论计算性质

JChem

• Acid pKa: 15.121206
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3743072
• LogD (pH = 7.4): 3.5938864
• Log P: 3.5977998
• 摩尔折射率: 96.2808 cm^3
• 极化性: 39.062794 Å^3
• 极化表面积: 47.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.46
• LOG S: -4.64
• 极化表面积: 47.28 Å^2
• 可自由旋转的化学键: 7