N-(2-{2-[4-(trifluoromethoxy)phenyl]-1H-imidazol-1-yl}ethyl)acetamide

• ChemBase编号: 863239
• 分子式: C14H14F3N3O2
• 平均质量: 313.2750696
• 单一同位素质量: 313.10381136
• SMILES: c1(n(ccn1)CCNC(=O)C)c1ccc(OC(F)(F)F)cc1
• Canonical SMILES: CC(=O)NCCn1ccnc1c1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C14H14F3N3O2/c1-10(21)18-6-8-20-9-7-19-13(20)11-2-4-12(5-3-11)22-14(15,16)17/h2-5,7,9H,6,8H2,1H3,(H,18,21)
• InChIKey: BDSMRVWRKQOVQS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.387577
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9451464
• LogD (pH = 7.4): 2.53338
• Log P: 2.5561965
• 摩尔折射率: 79.475 cm^3
• 极化性: 27.81631 Å^3
• 极化表面积: 56.15 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: 1.74
• LOG S: -2.97
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6