2-(dimethyl-1,2-oxazol-4-yl)-N-{[3-(trifluoromethoxy)phenyl]methyl}acetamide

• ChemBase编号: 590829
• 分子式: C15H15F3N2O3
• 平均质量: 328.2864096
• 单一同位素质量: 328.10347701
• SMILES: c1(c(onc1C)C)CC(=O)NCc1cc(OC(F)(F)F)ccc1
• Canonical SMILES: O=C(Cc1c(C)noc1C)NCc1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C15H15F3N2O3/c1-9-13(10(2)23-20-9)7-14(21)19-8-11-4-3-5-12(6-11)22-15(16,17)18/h3-6H,7-8H2,1-2H3,(H,19,21)
• InChIKey: ZSDRGOJMTHQUBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,2-oxazol-4-yl)-N-{[3-(trifluoromethoxy)phenyl]methyl}acetamide
• IUPAC传统名: 2-(dimethyl-1,2-oxazol-4-yl)-N-{[3-(trifluoromethoxy)phenyl]methyl}acetamide
• 别名: 2-(3,5-dimethyl-4-isoxazolyl)-N-[3-(trifluoromethoxy)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.209374
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8787417
• LogD (pH = 7.4): 2.878788
• Log P: 2.8787892
• 摩尔折射率: 72.9506 cm^3
• 极化性: 28.122118 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: 2.16
• LOG S: -4.36
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 5