N-{2-[2-(2,3,4-trifluorophenyl)-1H-imidazol-1-yl]ethyl}acetamide

• ChemBase编号: 480681
• 分子式: C13H12F3N3O
• 平均质量: 283.2490896
• 单一同位素质量: 283.09324668
• SMILES: c1(c2n(ccn2)CCNC(=O)C)c(c(c(cc1)F)F)F
• Canonical SMILES: CC(=O)NCCn1ccnc1c1ccc(c(c1F)F)F
• InChI: InChI=1S/C13H12F3N3O/c1-8(20)17-4-6-19-7-5-18-13(19)9-2-3-10(14)12(16)11(9)15/h2-3,5,7H,4,6H2,1H3,(H,17,20)
• InChIKey: ZQRRHEWBOOWZBM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.432017
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.1852101
• LogD (pH = 7.4): 1.5449731
• Log P: 1.5531907
• 摩尔折射率: 77.0539 cm^3
• 极化性: 25.156183 Å^3
• 极化表面积: 46.92 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: 2
• 质子供体: 1
• Log P: 0.53
• LOG S: -1.72
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 4