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

• ChemBase编号: 640963
• 分子式: C19H16F3N3O
• 平均质量: 359.3450496
• 单一同位素质量: 359.12454681
• SMILES: n1(c(ncc1)c1ccccc1)CC(=O)NCc1c(C(F)(F)F)cccc1
• Canonical SMILES: O=C(Cn1ccnc1c1ccccc1)NCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C19H16F3N3O/c20-19(21,22)16-9-5-4-8-15(16)12-24-17(26)13-25-11-10-23-18(25)14-6-2-1-3-7-14/h1-11H,12-13H2,(H,24,26)
• InChIKey: RPEPMUQRIQJEBJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.68819
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0378728
• LogD (pH = 7.4): 3.581574
• Log P: 3.6002605
• 摩尔折射率: 102.4009 cm^3
• 极化性: 34.705315 Å^3
• 极化表面积: 46.92 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: 2
• 质子供体: 1
• Log P: 2.83
• LOG S: -4.24
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 6