3-benzyl-N-{2-[2-(trifluoromethyl)phenyl]ethyl}-1,2-oxazole-5-carboxamide

• ChemBase编号: 318773
• 分子式: C20H17F3N2O2
• 平均质量: 374.3563896
• 单一同位素质量: 374.12421245
• SMILES: c1(cc(no1)Cc1ccccc1)C(=O)NCCc1c(C(F)(F)F)cccc1
• Canonical SMILES: O=C(c1onc(c1)Cc1ccccc1)NCCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C20H17F3N2O2/c21-20(22,23)17-9-5-4-8-15(17)10-11-24-19(26)18-13-16(25-27-18)12-14-6-2-1-3-7-14/h1-9,13H,10-12H2,(H,24,26)
• InChIKey: VCLMXDLCUKFYET-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.4336195
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.188801
• LogD (pH = 7.4): 4.188766
• Log P: 4.1888013
• 摩尔折射率: 96.0073 cm^3
• 极化性: 34.847435 Å^3
• 极化表面积: 55.13 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: 4.46
• LOG S: -6.39
• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 6