5-(3,4-difluorophenoxymethyl)-N-(2,2,2-trifluoroethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 539335
• 分子式: C13H9F5N2O3
• 平均质量: 336.214176
• 单一同位素质量: 336.05333326
• SMILES: c1(noc(c1)COc1cc(c(cc1)F)F)C(=O)NCC(F)(F)F
• Canonical SMILES: O=C(c1noc(c1)COc1ccc(c(c1)F)F)NCC(F)(F)F
• InChI: InChI=1S/C13H9F5N2O3/c14-9-2-1-7(3-10(9)15)22-5-8-4-11(20-23-8)12(21)19-6-13(16,17)18/h1-4H,5-6H2,(H,19,21)
• InChIKey: AWHOYDSOTDDYNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3,4-difluorophenoxymethyl)-N-(2,2,2-trifluoroethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(3,4-difluorophenoxymethyl)-N-(2,2,2-trifluoroethyl)-1,2-oxazole-3-carboxamide
• 别名: 5-[(3,4-difluorophenoxy)methyl]-N-(2,2,2-trifluoroethyl)-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.075717
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.525261
• LogD (pH = 7.4): 2.5252528
• Log P: 2.525261
• 摩尔折射率: 67.9393 cm^3
• 极化性: 24.292372 Å^3
• 极化表面积: 64.36 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: 4
• 质子供体: 1
• Log P: 3.03
• LOG S: -5.14
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 5