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

• ChemBase编号: 795608
• 分子式: C15H13F3N2O4
• 平均质量: 342.2699296
• 单一同位素质量: 342.08274157
• SMILES: c1(noc(c1)COc1ccc(C(=O)C)cc1)C(=O)NCC(F)(F)F
• Canonical SMILES: O=C(c1noc(c1)COc1ccc(cc1)C(=O)C)NCC(F)(F)F
• InChI: InChI=1S/C15H13F3N2O4/c1-9(21)10-2-4-11(5-3-10)23-7-12-6-13(20-24-12)14(22)19-8-15(16,17)18/h2-6H,7-8H2,1H3,(H,19,22)
• InChIKey: MAFCCGYKUCJCGD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.075688
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7975045
• LogD (pH = 7.4): 1.7974966
• Log P: 1.7975047
• 摩尔折射率: 77.9093 cm^3
• 极化性: 28.246168 Å^3
• 极化表面积: 81.43 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: 5
• 质子供体: 1
• Log P: 2.36
• LOG S: -4.68
• 极化表面积: 81.43 Å^2
• 可自由旋转的化学键: 6