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

• ChemBase编号: 723905
• 分子式: C19H19FN2O3S
• 平均质量: 374.4291632
• 单一同位素质量: 374.1100417
• SMILES: c1(c(ncn1CCS(=O)(=O)C)c1ccccc1)c1c(cc(cc1)F)OC
• Canonical SMILES: COc1cc(F)ccc1c1n(cnc1c1ccccc1)CCS(=O)(=O)C
• InChI: InChI=1S/C19H19FN2O3S/c1-25-17-12-15(20)8-9-16(17)19-18(14-6-4-3-5-7-14)21-13-22(19)10-11-26(2,23)24/h3-9,12-13H,10-11H2,1-2H3
• InChIKey: RVMSCBDTCTZYGG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1736808
• LogD (pH = 7.4): 2.3407454
• Log P: 2.3434772
• 摩尔折射率: 98.4344 cm^3
• 极化性: 40.89598 Å^3
• 极化表面积: 61.19 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: 4
• 质子供体: 0
• Log P: 2.04
• LOG S: -3.67
• 极化表面积: 61.19 Å^2
• 可自由旋转的化学键: 6