2-(2,3-difluoro-6-methoxyphenyl)-1-[(1-ethyl-1H-imidazol-2-yl)methyl]-1H-imidazole

• ChemBase编号: 420210
• 分子式: C16H16F2N4O
• 平均质量: 318.3212464
• 单一同位素质量: 318.12921759
• SMILES: c1(c2c(c(ccc2OC)F)F)n(Cc2n(ccn2)CC)ccn1
• Canonical SMILES: COc1ccc(c(c1c1nccn1Cc1nccn1CC)F)F
• InChI: InChI=1S/C16H16F2N4O/c1-3-21-8-6-19-13(21)10-22-9-7-20-16(22)14-12(23-2)5-4-11(17)15(14)18/h4-9H,3,10H2,1-2H3
• InChIKey: DHTFHEYNOOYNNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-difluoro-6-methoxyphenyl)-1-[(1-ethyl-1H-imidazol-2-yl)methyl]-1H-imidazole
• IUPAC传统名: 2-(2,3-difluoro-6-methoxyphenyl)-1-[(1-ethylimidazol-2-yl)methyl]imidazole
• 别名: 2-(2,3-difluoro-6-methoxyphenyl)-1-[(1-ethyl-1H-imidazol-2-yl)methyl]-1H-imidazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4532973
• LogD (pH = 7.4): 2.4198318
• Log P: 2.4906082
• 摩尔折射率: 92.4468 cm^3
• 极化性: 31.082804 Å^3
• 极化表面积: 44.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.47
• LOG S: -2.78
• 极化表面积: 44.87 Å^2
• 可自由旋转的化学键: 5