1-(2,4-dimethoxyphenyl)-2-(4-methanesulfonylphenyl)-1H-imidazole

• ChemBase编号: 861530
• 分子式: C18H18N2O4S
• 平均质量: 358.41152
• 单一同位素质量: 358.09872807
• SMILES: n1(c(ncc1)c1ccc(S(=O)(=O)C)cc1)c1c(cc(cc1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)OC)n1ccnc1c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C18H18N2O4S/c1-23-14-6-9-16(17(12-14)24-2)20-11-10-19-18(20)13-4-7-15(8-5-13)25(3,21)22/h4-12H,1-3H3
• InChIKey: VTRPRJULNFPQOE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.682196
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9216534
• LogD (pH = 7.4): 2.2780588
• Log P: 2.2861466
• 摩尔折射率: 116.038 cm^3
• 极化性: 38.693565 Å^3
• 极化表面积: 70.42 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: 5
• 质子供体: 0
• Log P: 2.87
• LOG S: -4.26
• 极化表面积: 70.42 Å^2
• 可自由旋转的化学键: 5