2-(3-fluoro-2,4-dimethylphenyl)-1-[2-(2-methylpropanesulfonyl)ethyl]-1H-imidazole

• ChemBase编号: 598316
• 分子式: C17H23FN2O2S
• 平均质量: 338.4401232
• 单一同位素质量: 338.14642721
• SMILES: c1(c2c(c(c(cc2)C)F)C)n(CCS(=O)(=O)CC(C)C)ccn1
• Canonical SMILES: CC(CS(=O)(=O)CCn1ccnc1c1ccc(c(c1C)F)C)C
• InChI: InChI=1S/C17H23FN2O2S/c1-12(2)11-23(21,22)10-9-20-8-7-19-17(20)15-6-5-13(3)16(18)14(15)4/h5-8,12H,9-11H2,1-4H3
• InChIKey: OLNUDIJYKKVXHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluoro-2,4-dimethylphenyl)-1-[2-(2-methylpropanesulfonyl)ethyl]-1H-imidazole
• IUPAC传统名: 2-(3-fluoro-2,4-dimethylphenyl)-1-[2-(2-methylpropanesulfonyl)ethyl]imidazole
• 别名: 2-(3-fluoro-2,4-dimethylphenyl)-1-[2-(isobutylsulfonyl)ethyl]-1H-imidazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7613463
• LogD (pH = 7.4): 3.328233
• Log P: 3.3489518
• 摩尔折射率: 101.0385 cm^3
• 极化性: 35.819984 Å^3
• 极化表面积: 51.96 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: 3.21
• LOG S: -4.41
• 极化表面积: 51.96 Å^2
• 可自由旋转的化学键: 6