N-[2-(2-fluorophenyl)ethyl]-5-[3-(trifluoromethyl)phenoxymethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 559134
• 分子式: C20H16F4N2O3
• 平均质量: 408.3462528
• 单一同位素质量: 408.10970526
• SMILES: c1(noc(c1)COc1cc(C(F)(F)F)ccc1)C(=O)NCCc1c(F)cccc1
• Canonical SMILES: O=C(c1noc(c1)COc1cccc(c1)C(F)(F)F)NCCc1ccccc1F
• InChI: InChI=1S/C20H16F4N2O3/c21-17-7-2-1-4-13(17)8-9-25-19(27)18-11-16(29-26-18)12-28-15-6-3-5-14(10-15)20(22,23)24/h1-7,10-11H,8-9,12H2,(H,25,27)
• InChIKey: HROOAHTYRPIEFX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.176523
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.3184457
• LogD (pH = 7.4): 4.318439
• Log P: 4.3184457
• 摩尔折射率: 97.6141 cm^3
• 极化性: 35.467182 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: 4.7
• LOG S: -6.87
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 7