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

• ChemBase编号: 586759
• 分子式: C17H19F3N2O3
• 平均质量: 356.3395696
• 单一同位素质量: 356.13477714
• SMILES: c1(nc(oc1)COc1cc(C(F)(F)F)ccc1)C(=O)N(CC(C)C)C
• Canonical SMILES: CC(CN(C(=O)c1coc(n1)COc1cccc(c1)C(F)(F)F)C)C
• InChI: InChI=1S/C17H19F3N2O3/c1-11(2)8-22(3)16(23)14-9-25-15(21-14)10-24-13-6-4-5-12(7-13)17(18,19)20/h4-7,9,11H,8,10H2,1-3H3
• InChIKey: FQDBVSZYZYMXSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(2-methylpropyl)-2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-methyl-N-(2-methylpropyl)-2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole-4-carboxamide
• 别名: N-isobutyl-N-methyl-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): 3.3611
• LogD (pH = 7.4): 3.3611
• Log P: 3.3611
• 摩尔折射率: 85.3879 cm^3
• 极化性: 31.671741 Å^3
• 极化表面积: 55.57 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: 4
• 质子供体: 0
• Log P: 2.95
• LOG S: -4.29
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5