5-[(benzyloxy)methyl]-1-(2-methanesulfonylethyl)-4-phenyl-1H-imidazole

• ChemBase编号: 642578
• 分子式: C20H22N2O3S
• 平均质量: 370.46528
• 单一同位素质量: 370.13511357
• SMILES: n1c(c(n(c1)CCS(=O)(=O)C)COCc1ccccc1)c1ccccc1
• Canonical SMILES: CS(=O)(=O)CCn1cnc(c1COCc1ccccc1)c1ccccc1
• InChI: InChI=1S/C20H22N2O3S/c1-26(23,24)13-12-22-16-21-20(18-10-6-3-7-11-18)19(22)15-25-14-17-8-4-2-5-9-17/h2-11,16H,12-15H2,1H3
• InChIKey: AZPFVGZHFVXPQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(benzyloxy)methyl]-1-(2-methanesulfonylethyl)-4-phenyl-1H-imidazole
• IUPAC传统名: 5-[(benzyloxy)methyl]-1-(2-methanesulfonylethyl)-4-phenylimidazole
• 别名: 5-[(benzyloxy)methyl]-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): 2.1276155
• LogD (pH = 7.4): 2.3084478
• Log P: 2.311471
• 摩尔折射率: 102.7983 cm^3
• 极化性: 41.757156 Å^3
• 极化表面积: 61.19 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.35
• LOG S: -4.76
• 极化表面积: 61.19 Å^2
• 可自由旋转的化学键: 8