N-{2-[1-(2,5-difluoro-4-methoxyphenyl)-1H-imidazol-4-yl]ethyl}acetamide

• ChemBase编号: 411952
• 分子式: C14H15F2N3O2
• 平均质量: 295.2846064
• 单一同位素质量: 295.11323318
• SMILES: n1(c2cc(c(cc2F)OC)F)cnc(c1)CCNC(=O)C
• Canonical SMILES: COc1cc(F)c(cc1F)n1cnc(c1)CCNC(=O)C
• InChI: InChI=1S/C14H15F2N3O2/c1-9(20)17-4-3-10-7-19(8-18-10)13-5-12(16)14(21-2)6-11(13)15/h5-8H,3-4H2,1-2H3,(H,17,20)
• InChIKey: SLOTVCVIGBHBRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[1-(2,5-difluoro-4-methoxyphenyl)-1H-imidazol-4-yl]ethyl}acetamide
• IUPAC传统名: N-{2-[1-(2,5-difluoro-4-methoxyphenyl)imidazol-4-yl]ethyl}acetamide
• 别名: N-{2-[1-(2,5-difluoro-4-methoxyphenyl)-1H-imidazol-4-yl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.9307785
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.61901975
• LogD (pH = 7.4): 1.1120982
• Log P: 1.1272426
• 摩尔折射率: 82.9968 cm^3
• 极化性: 27.934649 Å^3
• 极化表面积: 56.15 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: 3
• 质子供体: 1
• Log P: 0.69
• LOG S: -1.94
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5