1-(2,3-dihydro-1H-inden-4-yl)-2-(4-methanesulfonylphenyl)-1H-imidazole

• ChemBase编号: 494333
• 分子式: C19H18N2O2S
• 平均质量: 338.42342
• 单一同位素质量: 338.10889883
• SMILES: n1(c(ncc1)c1ccc(S(=O)(=O)C)cc1)c1c2c(ccc1)CCC2
• Canonical SMILES: CS(=O)(=O)c1ccc(cc1)c1nccn1c1cccc2c1CCC2
• InChI: InChI=1S/C19H18N2O2S/c1-24(22,23)16-10-8-15(9-11-16)19-20-12-13-21(19)18-7-3-5-14-4-2-6-17(14)18/h3,5,7-13H,2,4,6H2,1H3
• InChIKey: OJRKIFQZYCFAJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-inden-4-yl)-2-(4-methanesulfonylphenyl)-1H-imidazole
• IUPAC传统名: 1-(2,3-dihydro-1H-inden-4-yl)-2-(4-methanesulfonylphenyl)imidazole
• 别名: 1-(2,3-dihydro-1H-inden-4-yl)-2-[4-(methylsulfonyl)phenyl]-1H-imidazole

理论计算性质

JChem

• Acid pKa: 19.682232
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2362244
• LogD (pH = 7.4): 3.6007702
• Log P: 3.6091747
• 摩尔折射率: 115.9928 cm^3
• 极化性: 38.31053 Å^3
• 极化表面积: 51.96 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.28
• LOG S: -5.32
• 极化表面积: 51.96 Å^2
• 可自由旋转的化学键: 3