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

• ChemBase编号: 363655
• 分子式: C19H16F4N2O3
• 平均质量: 396.3355528
• 单一同位素质量: 396.10970526
• SMILES: C1(ON=C(C1)Cc1cc(F)ccc1)C(=O)NCc1cc(OC(F)(F)F)ccc1
• Canonical SMILES: O=C(C1ON=C(C1)Cc1cccc(c1)F)NCc1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C19H16F4N2O3/c20-14-5-1-3-12(7-14)8-15-10-17(28-25-15)18(26)24-11-13-4-2-6-16(9-13)27-19(21,22)23/h1-7,9,17H,8,10-11H2,(H,24,26)
• InChIKey: ZZITVNVYCNIJLO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.761271
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.6699452
• LogD (pH = 7.4): 4.671327
• Log P: 4.6713614
• 摩尔折射率: 87.8091 cm^3
• 极化性: 34.47748 Å^3
• 极化表面积: 59.92 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: 4.81
• LOG S: -5.06
• 极化表面积: 59.92 Å^2
• 可自由旋转的化学键: 6