2-(2,3-difluoro-6-methoxyphenyl)-1-(2-methanesulfonylethyl)-1H-imidazole

• ChemBase编号: 410068
• 分子式: C13H14F2N2O3S
• 平均质量: 316.3236664
• 单一同位素质量: 316.06931976
• SMILES: c1(c2c(c(ccc2OC)F)F)n(CCS(=O)(=O)C)ccn1
• Canonical SMILES: COc1ccc(c(c1c1nccn1CCS(=O)(=O)C)F)F
• InChI: InChI=1S/C13H14F2N2O3S/c1-20-10-4-3-9(14)12(15)11(10)13-16-5-6-17(13)7-8-21(2,18)19/h3-6H,7-8H2,1-2H3
• InChIKey: JYDAHNGUFAGLAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-difluoro-6-methoxyphenyl)-1-(2-methanesulfonylethyl)-1H-imidazole
• IUPAC传统名: 2-(2,3-difluoro-6-methoxyphenyl)-1-(2-methanesulfonylethyl)imidazole
• 别名: 2-(2,3-difluoro-6-methoxyphenyl)-1-[2-(methylsulfonyl)ethyl]-1H-imidazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6809565
• LogD (pH = 7.4): 0.9065974
• Log P: 0.9106473
• 摩尔折射率: 83.9745 cm^3
• 极化性: 29.110008 Å^3
• 极化表面积: 61.19 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: 4
• 质子供体: 0
• Log P: 0.28
• LOG S: -1.75
• 极化表面积: 61.19 Å^2
• 可自由旋转的化学键: 5