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

• ChemBase编号: 675964
• 分子式: C15H13F3N2O3
• 平均质量: 326.2705296
• 单一同位素质量: 326.08782695
• SMILES: c1(nc(oc1)COc1cc(C(F)(F)F)ccc1)C(=O)NCC=C
• Canonical SMILES: C=CCNC(=O)c1coc(n1)COc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C15H13F3N2O3/c1-2-6-19-14(21)12-8-23-13(20-12)9-22-11-5-3-4-10(7-11)15(16,17)18/h2-5,7-8H,1,6,9H2,(H,19,21)
• InChIKey: XCYMYLYOKVSOCN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.220142
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6243703
• LogD (pH = 7.4): 2.6243646
• Log P: 2.6243706
• 摩尔折射率: 75.9097 cm^3
• 极化性: 27.803474 Å^3
• 极化表面积: 64.36 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: 1
• Log P: 3.22
• LOG S: -4.51
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 6