3-[(4-fluorophenyl)methyl]-N-{2-[2-(trifluoromethyl)phenyl]ethyl}-4,5-dihydro-1,2-oxazole-5-carboxamide

• ChemBase编号: 404792
• 分子式: C20H18F4N2O2
• 平均质量: 394.3627328
• 单一同位素质量: 394.13044071
• SMILES: C1(ON=C(C1)Cc1ccc(F)cc1)C(=O)NCCc1c(C(F)(F)F)cccc1
• Canonical SMILES: O=C(C1ON=C(C1)Cc1ccc(cc1)F)NCCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C20H18F4N2O2/c21-15-7-5-13(6-8-15)11-16-12-18(28-26-16)19(27)25-10-9-14-3-1-2-4-17(14)20(22,23)24/h1-8,18H,9-12H2,(H,25,27)
• InChIKey: MXNJKGSGRBMTJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-fluorophenyl)methyl]-N-{2-[2-(trifluoromethyl)phenyl]ethyl}-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-[(4-fluorophenyl)methyl]-N-{2-[2-(trifluoromethyl)phenyl]ethyl}-4,5-dihydro-1,2-oxazole-5-carboxamide
• 别名: 3-(4-fluorobenzyl)-N-{2-[2-(trifluoromethyl)phenyl]ethyl}-4,5-dihydro-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.991084
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.4061666
• LogD (pH = 7.4): 4.406751
• Log P: 4.4067597
• 摩尔折射率: 95.4675 cm^3
• 极化性: 35.523823 Å^3
• 极化表面积: 50.69 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: 3
• 质子供体: 1
• Log P: 4.99
• LOG S: -5.42
• 极化表面积: 50.69 Å^2
• 可自由旋转的化学键: 6