2-[5-(3-chloro-5-fluoro-4-methoxyphenyl)-4-phenyl-1H-imidazol-1-yl]ethan-1-ol

• ChemBase编号: 856438
• 分子式: C18H16ClFN2O2
• 平均质量: 346.7832432
• 单一同位素质量: 346.08843366
• SMILES: n1c(c(c2cc(c(c(c2)Cl)OC)F)n(c1)CCO)c1ccccc1
• Canonical SMILES: OCCn1cnc(c1c1cc(F)c(c(c1)Cl)OC)c1ccccc1
• InChI: InChI=1S/C18H16ClFN2O2/c1-24-18-14(19)9-13(10-15(18)20)17-16(12-5-3-2-4-6-12)21-11-22(17)7-8-23/h2-6,9-11,23H,7-8H2,1H3
• InChIKey: YNGOLYDUNPKOAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.457749
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.34895
• LogD (pH = 7.4): 3.5736868
• Log P: 3.5777273
• 摩尔折射率: 91.4641 cm^3
• 极化性: 37.30575 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: 3.3
• LOG S: -4.55
• 极化表面积: 47.28 Å^2
• 可自由旋转的化学键: 5