1-{2-[3-(4-fluoro-2-methoxyphenyl)phenoxy]ethyl}-1H-imidazole

• ChemBase编号: 397885
• 分子式: C18H17FN2O2
• 平均质量: 312.3381832
• 单一同位素质量: 312.12740601
• SMILES: c1(c(cc(cc1)F)OC)c1cc(OCCn2cncc2)ccc1
• Canonical SMILES: COc1cc(F)ccc1c1cccc(c1)OCCn1cncc1
• InChI: InChI=1S/C18H17FN2O2/c1-22-18-12-15(19)5-6-17(18)14-3-2-4-16(11-14)23-10-9-21-8-7-20-13-21/h2-8,11-13H,9-10H2,1H3
• InChIKey: IVCMAUHVHIIWLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[3-(4-fluoro-2-methoxyphenyl)phenoxy]ethyl}-1H-imidazole
• IUPAC传统名: 1-{2-[3-(4-fluoro-2-methoxyphenyl)phenoxy]ethyl}imidazole
• 别名: 1-{2-[(4'-fluoro-2'-methoxybiphenyl-3-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: 34.12541 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: 2.96
• LOG S: -4.01
• 极化表面积: 36.28 Å^2
• 可自由旋转的化学键: 6