5-(2-fluoro-4-methoxyphenyl)-4-phenyl-1-[2-(propan-2-yloxy)ethyl]-1H-imidazole

• ChemBase编号: 774223
• 分子式: C21H23FN2O2
• 平均质量: 354.4179232
• 单一同位素质量: 354.17435621
• SMILES: c1(c(ncn1CCOC(C)C)c1ccccc1)c1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)c1n(CCOC(C)C)cnc1c1ccccc1
• InChI: InChI=1S/C21H23FN2O2/c1-15(2)26-12-11-24-14-23-20(16-7-5-4-6-8-16)21(24)18-10-9-17(25-3)13-19(18)22/h4-10,13-15H,11-12H2,1-3H3
• InChIKey: KALNCOSIKXBTER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-fluoro-4-methoxyphenyl)-4-phenyl-1-[2-(propan-2-yloxy)ethyl]-1H-imidazole
• IUPAC传统名: 5-(2-fluoro-4-methoxyphenyl)-1-(2-isopropoxyethyl)-4-phenylimidazole
• 别名: 5-(2-fluoro-4-methoxyphenyl)-1-(2-isopropoxyethyl)-4-phenyl-1H-imidazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.2419133
• LogD (pH = 7.4): 4.3878837
• Log P: 4.390192
• 摩尔折射率: 100.5779 cm^3
• 极化性: 41.048637 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: 4.45
• LOG S: -5.58
• 极化表面积: 36.28 Å^2
• 可自由旋转的化学键: 7