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

• ChemBase编号: 686840
• 分子式: C16H20N2O2S
• 平均质量: 304.4072
• 单一同位素质量: 304.12454889
• SMILES: c1(c(ncn1CCS(=O)(=O)C)c1ccccc1)C=C(C)C
• Canonical SMILES: CC(=Cc1n(CCS(=O)(=O)C)cnc1c1ccccc1)C
• InChI: InChI=1S/C16H20N2O2S/c1-13(2)11-15-16(14-7-5-4-6-8-14)17-12-18(15)9-10-21(3,19)20/h4-8,11-12H,9-10H2,1-3H3
• InChIKey: NSRPVPZXPKJRJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methanesulfonylethyl)-5-(2-methylprop-1-en-1-yl)-4-phenyl-1H-imidazole
• IUPAC传统名: 1-(2-methanesulfonylethyl)-5-(2-methylprop-1-en-1-yl)-4-phenylimidazole
• 别名: 5-(2-methylprop-1-en-1-yl)-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): 1.7493944
• LogD (pH = 7.4): 2.0710468
• Log P: 2.0779195
• 摩尔折射率: 86.2604 cm^3
• 极化性: 35.00096 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: 2.52
• LOG S: -3.57
• 极化表面积: 51.96 Å^2
• 可自由旋转的化学键: 5