1-(2-methanesulfonylethyl)-4-phenyl-5-[2-(prop-2-en-1-yloxy)phenyl]-1H-imidazole

• ChemBase编号: 466234
• 分子式: C21H22N2O3S
• 平均质量: 382.47598
• 单一同位素质量: 382.13511357
• SMILES: c1(c(ncn1CCS(=O)(=O)C)c1ccccc1)c1c(OCC=C)cccc1
• Canonical SMILES: C=CCOc1ccccc1c1n(cnc1c1ccccc1)CCS(=O)(=O)C
• InChI: InChI=1S/C21H22N2O3S/c1-3-14-26-19-12-8-7-11-18(19)21-20(17-9-5-4-6-10-17)22-16-23(21)13-15-27(2,24)25/h3-12,16H,1,13-15H2,2H3
• InChIKey: SSYDFALXHKRZAM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.768192
• LogD (pH = 7.4): 2.9294133
• Log P: 2.9320252
• 摩尔折射率: 107.3807 cm^3
• 极化性: 44.739975 Å^3
• 极化表面积: 61.19 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: 4
• 质子供体: 0
• Log P: 2.59
• LOG S: -4.2
• 极化表面积: 61.19 Å^2
• 可自由旋转的化学键: 8