N-ethyl-N-(2-methylprop-2-en-1-yl)-2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 781986
• 分子式: C18H19F3N2O3
• 平均质量: 368.3502696
• 单一同位素质量: 368.13477714
• SMILES: c1(nc(oc1)COc1cc(C(F)(F)F)ccc1)C(=O)N(CC(=C)C)CC
• Canonical SMILES: CCN(C(=O)c1coc(n1)COc1cccc(c1)C(F)(F)F)CC(=C)C
• InChI: InChI=1S/C18H19F3N2O3/c1-4-23(9-12(2)3)17(24)15-10-26-16(22-15)11-25-14-7-5-6-13(8-14)18(19,20)21/h5-8,10H,2,4,9,11H2,1,3H3
• InChIKey: WFJYOFBDOSKZDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-(2-methylprop-2-en-1-yl)-2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-ethyl-N-(2-methylprop-2-en-1-yl)-2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole-4-carboxamide
• 别名: N-ethyl-N-(2-methyl-2-propen-1-yl)-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): 3.4482157
• LogD (pH = 7.4): 3.4482157
• Log P: 3.4482157
• 摩尔折射率: 89.837 cm^3
• 极化性: 33.23045 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.2
• LOG S: -4.07
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 6