2-(dimethylamino)-2-(2-fluorophenyl)-N-{[2-(1H-imidazol-1-yl)phenyl]methyl}acetamide

• ChemBase编号: 322169
• 分子式: C20H21FN4O
• 平均质量: 352.4053432
• 单一同位素质量: 352.16993953
• SMILES: n1(c2c(CNC(=O)C(c3c(F)cccc3)N(C)C)cccc2)cncc1
• Canonical SMILES: CN(C(c1ccccc1F)C(=O)NCc1ccccc1n1ccnc1)C
• InChI: InChI=1S/C20H21FN4O/c1-24(2)19(16-8-4-5-9-17(16)21)20(26)23-13-15-7-3-6-10-18(15)25-12-11-22-14-25/h3-12,14,19H,13H2,1-2H3,(H,23,26)
• InChIKey: AHOORDZJDZYARN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(2-fluorophenyl)-N-{[2-(1H-imidazol-1-yl)phenyl]methyl}acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(2-fluorophenyl)-N-{[2-(imidazol-1-yl)phenyl]methyl}acetamide
• 别名: 2-(dimethylamino)-2-(2-fluorophenyl)-N-[2-(1H-imidazol-1-yl)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.216284
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3674386
• LogD (pH = 7.4): 2.5904257
• Log P: 2.6516552
• 摩尔折射率: 109.9269 cm^3
• 极化性: 38.59116 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6
• 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: -4.19
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6