N-(2-hydroxyethyl)-N-methyl-2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 848800
• 分子式: C15H15F3N2O4
• 平均质量: 344.2858096
• 单一同位素质量: 344.09839163
• SMILES: c1(nc(oc1)COc1cc(C(F)(F)F)ccc1)C(=O)N(CCO)C
• Canonical SMILES: OCCN(C(=O)c1coc(n1)COc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C15H15F3N2O4/c1-20(5-6-21)14(22)12-8-24-13(19-12)9-23-11-4-2-3-10(7-11)15(16,17)18/h2-4,7-8,21H,5-6,9H2,1H3
• InChIKey: DKEMQLICEYESBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-N-methyl-2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-N-methyl-2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole-4-carboxamide
• 别名: N-(2-hydroxyethyl)-N-methyl-2-{[3-(trifluoromethyl)phenoxy]methyl}-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.574154
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4266948
• LogD (pH = 7.4): 1.4266948
• Log P: 1.4266948
• 摩尔折射率: 77.936 cm^3
• 极化性: 28.772327 Å^3
• 极化表面积: 75.8 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: 1.2
• LOG S: -3.09
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 6