3-(2-phenylethyl)-N-{[3-(trifluoromethoxy)phenyl]methyl}-1,2-oxazole-5-carboxamide

• ChemBase编号: 450548
• 分子式: C20H17F3N2O3
• 平均质量: 390.3557896
• 单一同位素质量: 390.11912707
• SMILES: c1(onc(c1)CCc1ccccc1)C(=O)NCc1cc(OC(F)(F)F)ccc1
• Canonical SMILES: O=C(c1onc(c1)CCc1ccccc1)NCc1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C20H17F3N2O3/c21-20(22,23)27-17-8-4-7-15(11-17)13-24-19(26)18-12-16(25-28-18)10-9-14-5-2-1-3-6-14/h1-8,11-12H,9-10,13H2,(H,24,26)
• InChIKey: LXAFYHDCLGTNLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-phenylethyl)-N-{[3-(trifluoromethoxy)phenyl]methyl}-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-(2-phenylethyl)-N-{[3-(trifluoromethoxy)phenyl]methyl}-1,2-oxazole-5-carboxamide
• 别名: 3-(2-phenylethyl)-N-[3-(trifluoromethoxy)benzyl]-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.426706
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.8979707
• LogD (pH = 7.4): 4.897936
• Log P: 4.897972
• 摩尔折射率: 92.9499 cm^3
• 极化性: 35.53183 Å^3
• 极化表面积: 64.36 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: 1
• Log P: 4.86
• LOG S: -6.6
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 7