N-{4-[2-(2,3-difluorophenyl)-1H-imidazol-1-yl]-2-methylphenyl}-2-(dimethylamino)acetamide

• ChemBase编号: 450642
• 分子式: C20H20F2N4O
• 平均质量: 370.3958064
• 单一同位素质量: 370.16051772
• SMILES: c1(n(c2cc(c(NC(=O)CN(C)C)cc2)C)ccn1)c1c(c(F)ccc1)F
• Canonical SMILES: CN(CC(=O)Nc1ccc(cc1C)n1ccnc1c1cccc(c1F)F)C
• InChI: InChI=1S/C20H20F2N4O/c1-13-11-14(7-8-17(13)24-18(27)12-25(2)3)26-10-9-23-20(26)15-5-4-6-16(21)19(15)22/h4-11H,12H2,1-3H3,(H,24,27)
• InChIKey: YCWHTPSFOAMOKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[2-(2,3-difluorophenyl)-1H-imidazol-1-yl]-2-methylphenyl}-2-(dimethylamino)acetamide
• IUPAC传统名: N-{4-[2-(2,3-difluorophenyl)imidazol-1-yl]-2-methylphenyl}-2-(dimethylamino)acetamide
• 别名: N-{4-[2-(2,3-difluorophenyl)-1H-imidazol-1-yl]-2-methylphenyl}-2-(dimethylamino)acetamide

理论计算性质

JChem

• Acid pKa: 14.946605
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.734723
• LogD (pH = 7.4): 3.4573548
• Log P: 3.6892147
• 摩尔折射率: 122.874 cm^3
• 极化性: 38.843296 Å^3
• 极化表面积: 50.16 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: 2.83
• LOG S: -4.32
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5