5-(4-fluoro-2-methoxyphenyl)-1-(oxan-4-ylmethyl)-4-phenyl-1H-imidazole

• ChemBase编号: 480129
• 分子式: C22H23FN2O2
• 平均质量: 366.4286232
• 单一同位素质量: 366.17435621
• SMILES: c1(n(cnc1c1ccccc1)CC1CCOCC1)c1c(cc(cc1)F)OC
• Canonical SMILES: COc1cc(F)ccc1c1n(cnc1c1ccccc1)CC1CCOCC1
• InChI: InChI=1S/C22H23FN2O2/c1-26-20-13-18(23)7-8-19(20)22-21(17-5-3-2-4-6-17)24-15-25(22)14-16-9-11-27-12-10-16/h2-8,13,15-16H,9-12,14H2,1H3
• InChIKey: ROGWEXGHFYEWFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-fluoro-2-methoxyphenyl)-1-(oxan-4-ylmethyl)-4-phenyl-1H-imidazole
• IUPAC传统名: 5-(4-fluoro-2-methoxyphenyl)-1-(oxan-4-ylmethyl)-4-phenylimidazole
• 别名: 5-(4-fluoro-2-methoxyphenyl)-4-phenyl-1-(tetrahydro-2H-pyran-4-ylmethyl)-1H-imidazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.913663
• LogD (pH = 7.4): 4.0827966
• Log P: 4.085572
• 摩尔折射率: 103.6605 cm^3
• 极化性: 42.15622 Å^3
• 极化表面积: 36.28 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.51
• LOG S: -4.87
• 极化表面积: 36.28 Å^2
• 可自由旋转的化学键: 5