2-{4-[1-(2,2,2-trifluoroethyl)-1H-imidazol-2-yl]phenoxy}acetamide

• ChemBase编号: 466827
• 分子式: C13H12F3N3O2
• 平均质量: 299.2484896
• 单一同位素质量: 299.0881613
• SMILES: n1(c(ncc1)c1ccc(OCC(=O)N)cc1)CC(F)(F)F
• Canonical SMILES: NC(=O)COc1ccc(cc1)c1nccn1CC(F)(F)F
• InChI: InChI=1S/C13H12F3N3O2/c14-13(15,16)8-19-6-5-18-12(19)9-1-3-10(4-2-9)21-7-11(17)20/h1-6H,7-8H2,(H2,17,20)
• InChIKey: SXHLWXMPEFALCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[1-(2,2,2-trifluoroethyl)-1H-imidazol-2-yl]phenoxy}acetamide
• IUPAC传统名: 2-{4-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]phenoxy}acetamide
• 别名: 2-{4-[1-(2,2,2-trifluoroethyl)-1H-imidazol-2-yl]phenoxy}acetamide

理论计算性质

JChem

• Acid pKa: 15.206607
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9763653
• LogD (pH = 7.4): 1.550302
• Log P: 1.5716878
• 摩尔折射率: 78.8312 cm^3
• 极化性: 25.930103 Å^3
• 极化表面积: 70.14 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: 1.59
• LOG S: -2.74
• 极化表面积: 70.14 Å^2
• 可自由旋转的化学键: 6