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

• ChemBase编号: 325955
• 分子式: C14H13F3N2O3
• 平均质量: 314.2598296
• 单一同位素质量: 314.08782695
• SMILES: c1(nc(oc1)COc1cc(C(F)(F)F)ccc1)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1coc(n1)COc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C14H13F3N2O3/c1-19(2)13(20)11-7-22-12(18-11)8-21-10-5-3-4-9(6-10)14(15,16)17/h3-7H,8H2,1-2H3
• InChIKey: XSMQRAATNOSEAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1167967
• LogD (pH = 7.4): 2.1167967
• Log P: 2.1167967
• 摩尔折射率: 71.6437 cm^3
• 极化性: 26.257498 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.5
• LOG S: -3.28
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4