N-methyl-N-(2-methylpropyl)-5-[3-(trifluoromethyl)phenoxymethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 710112
• 分子式: C17H19F3N2O3
• 平均质量: 356.3395696
• 单一同位素质量: 356.13477714
• SMILES: c1(noc(c1)COc1cc(C(F)(F)F)ccc1)C(=O)N(CC(C)C)C
• Canonical SMILES: CC(CN(C(=O)c1noc(c1)COc1cccc(c1)C(F)(F)F)C)C
• InChI: InChI=1S/C17H19F3N2O3/c1-11(2)9-22(3)16(23)15-8-14(25-21-15)10-24-13-6-4-5-12(7-13)17(18,19)20/h4-8,11H,9-10H2,1-3H3
• InChIKey: FZBMBIGGRZQBRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(2-methylpropyl)-5-[3-(trifluoromethyl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-methyl-N-(2-methylpropyl)-5-[3-(trifluoromethyl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• 别名: N-isobutyl-N-methyl-5-{[3-(trifluoromethyl)phenoxy]methyl}-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6305885
• LogD (pH = 7.4): 3.6305885
• Log P: 3.6305885
• 摩尔折射率: 86.671 cm^3
• 极化性: 31.675743 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: 3.38
• LOG S: -4.82
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5