2-{3-[1-(3,3,3-trifluoro-2-hydroxypropyl)-1H-imidazol-2-yl]phenoxy}acetamide

• ChemBase编号: 429595
• 分子式: C14H14F3N3O3
• 平均质量: 329.2744696
• 单一同位素质量: 329.09872598
• SMILES: n1(c(ncc1)c1cc(OCC(=O)N)ccc1)CC(C(F)(F)F)O
• Canonical SMILES: NC(=O)COc1cccc(c1)c1nccn1CC(C(F)(F)F)O
• InChI: InChI=1S/C14H14F3N3O3/c15-14(16,17)11(21)7-20-5-4-19-13(20)9-2-1-3-10(6-9)23-8-12(18)22/h1-6,11,21H,7-8H2,(H2,18,22)
• InChIKey: OVIZRGIZKSETPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[1-(3,3,3-trifluoro-2-hydroxypropyl)-1H-imidazol-2-yl]phenoxy}acetamide
• IUPAC传统名: 2-{3-[1-(3,3,3-trifluoro-2-hydroxypropyl)imidazol-2-yl]phenoxy}acetamide
• 别名: 2-{3-[1-(3,3,3-trifluoro-2-hydroxypropyl)-1H-imidazol-2-yl]phenoxy}acetamide

理论计算性质

JChem

• Acid pKa: 10.9598255
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.38134068
• LogD (pH = 7.4): 0.92272854
• Log P: 0.94135284
• 摩尔折射率: 84.7937 cm^3
• 极化性: 28.44607 Å^3
• 极化表面积: 90.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.74
• LOG S: -3.09
• 极化表面积: 90.37 Å^2
• 可自由旋转的化学键: 7