1-(2-methanesulfonylethyl)-5-(pentan-2-yl)-4-phenyl-1H-imidazole

• ChemBase编号: 631202
• 分子式: C17H24N2O2S
• 平均质量: 320.44966
• 单一同位素质量: 320.15584902
• SMILES: n1c(c(n(c1)CCS(=O)(=O)C)C(CCC)C)c1ccccc1
• Canonical SMILES: CCCC(c1n(cnc1c1ccccc1)CCS(=O)(=O)C)C
• InChI: InChI=1S/C17H24N2O2S/c1-4-8-14(2)17-16(15-9-6-5-7-10-15)18-13-19(17)11-12-22(3,20)21/h5-7,9-10,13-14H,4,8,11-12H2,1-3H3
• InChIKey: VDUUJIAZPXNVGA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1930408
• LogD (pH = 7.4): 2.7474859
• Log P: 2.7674139
• 摩尔折射率: 90.0884 cm^3
• 极化性: 36.926357 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: 2.82
• LOG S: -3.94
• 极化表面积: 51.96 Å^2
• 可自由旋转的化学键: 7