1-(2-methanesulfonylethyl)-2-(1-phenylethyl)-1H-imidazole

• ChemBase编号: 625015
• 分子式: C14H18N2O2S
• 平均质量: 278.36992
• 单一同位素质量: 278.10889883
• SMILES: c1(n(CCS(=O)(=O)C)ccn1)C(c1ccccc1)C
• Canonical SMILES: CC(c1nccn1CCS(=O)(=O)C)c1ccccc1
• InChI: InChI=1S/C14H18N2O2S/c1-12(13-6-4-3-5-7-13)14-15-8-9-16(14)10-11-19(2,17)18/h3-9,12H,10-11H2,1-2H3
• InChIKey: CDILOWUWPMRBNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methanesulfonylethyl)-2-(1-phenylethyl)-1H-imidazole
• IUPAC传统名: 1-(2-methanesulfonylethyl)-2-(1-phenylethyl)imidazole
• 别名: 1-[2-(methylsulfonyl)ethyl]-2-(1-phenylethyl)-1H-imidazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.37540576
• LogD (pH = 7.4): 1.1754171
• Log P: 1.2585353
• 摩尔折射率: 75.714 cm^3
• 极化性: 30.035534 Å^3
• 极化表面积: 51.96 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: 3
• 质子供体: 0
• Log P: 0.89
• LOG S: -1.99
• 极化表面积: 51.96 Å^2
• 可自由旋转的化学键: 5