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

• ChemBase编号: 355526
• 分子式: C19H15F5N2O2
• 平均质量: 398.326616
• 单一同位素质量: 398.10536883
• SMILES: C1(ON=C(C1)Cc1ccc(F)cc1)C(=O)NCc1c(cc(C(F)(F)F)cc1)F
• Canonical SMILES: O=C(C1ON=C(C1)Cc1ccc(cc1)F)NCc1ccc(cc1F)C(F)(F)F
• InChI: InChI=1S/C19H15F5N2O2/c20-14-5-1-11(2-6-14)7-15-9-17(28-26-15)18(27)25-10-12-3-4-13(8-16(12)21)19(22,23)24/h1-6,8,17H,7,9-10H2,(H,25,27)
• InChIKey: OSONGFGOSXOIKT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.115466
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.2601495
• LogD (pH = 7.4): 4.2607183
• Log P: 4.2608004
• 摩尔折射率: 90.9289 cm^3
• 极化性: 33.5376 Å^3
• 极化表面积: 50.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.81
• LOG S: -5.58
• 极化表面积: 50.69 Å^2
• 可自由旋转的化学键: 5