1-(2-methanesulfonylethyl)-4-phenyl-5-(2-phenylethyl)-1H-imidazole

• ChemBase编号: 848935
• 分子式: C20H22N2O2S
• 平均质量: 354.46588
• 单一同位素质量: 354.14019895
• SMILES: n1c(c(n(c1)CCS(=O)(=O)C)CCc1ccccc1)c1ccccc1
• Canonical SMILES: CS(=O)(=O)CCn1cnc(c1CCc1ccccc1)c1ccccc1
• InChI: InChI=1S/C20H22N2O2S/c1-25(23,24)15-14-22-16-21-20(18-10-6-3-7-11-18)19(22)13-12-17-8-4-2-5-9-17/h2-11,16H,12-15H2,1H3
• InChIKey: TVZRIZPQIXLUIM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4818127
• LogD (pH = 7.4): 3.0685651
• Log P: 3.0916765
• 摩尔折射率: 101.1108 cm^3
• 极化性: 40.93426 Å^3
• 极化表面积: 51.96 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.78
• LOG S: -4.16
• 极化表面积: 51.96 Å^2
• 可自由旋转的化学键: 7