1-{2-[2-(5-fluoro-2-methoxyphenyl)phenoxy]ethyl}-1H-imidazole

• ChemBase编号: 758099
• 分子式: C18H17FN2O2
• 平均质量: 312.3381832
• 单一同位素质量: 312.12740601
• SMILES: c1(c2c(OCCn3cncc3)cccc2)c(ccc(c1)F)OC
• Canonical SMILES: COc1ccc(cc1c1ccccc1OCCn1cncc1)F
• InChI: InChI=1S/C18H17FN2O2/c1-22-17-7-6-14(19)12-16(17)15-4-2-3-5-18(15)23-11-10-21-9-8-20-13-21/h2-9,12-13H,10-11H2,1H3
• InChIKey: DDXHZHSQNMIACX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2-(5-fluoro-2-methoxyphenyl)phenoxy]ethyl}-1H-imidazole
• IUPAC传统名: 1-{2-[2-(5-fluoro-2-methoxyphenyl)phenoxy]ethyl}imidazole
• 别名: 1-{2-[(5'-fluoro-2'-methoxybiphenyl-2-yl)oxy]ethyl}-1H-imidazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8239756
• LogD (pH = 7.4): 3.2884197
• Log P: 3.3547575
• 摩尔折射率: 86.2775 cm^3
• 极化性: 34.13056 Å^3
• 极化表面积: 36.28 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: 3
• 质子供体: 0
• Log P: 2.98
• LOG S: -4.02
• 极化表面积: 36.28 Å^2
• 可自由旋转的化学键: 6