3-(propan-2-yl)-N-{[2-(trifluoromethoxy)phenyl]methyl}-1,2-oxazole-5-carboxamide

• ChemBase编号: 642342
• 分子式: C15H15F3N2O3
• 平均质量: 328.2864096
• 单一同位素质量: 328.10347701
• SMILES: c1(cc(no1)C(C)C)C(=O)NCc1c(OC(F)(F)F)cccc1
• Canonical SMILES: O=C(c1onc(c1)C(C)C)NCc1ccccc1OC(F)(F)F
• InChI: InChI=1S/C15H15F3N2O3/c1-9(2)11-7-13(23-20-11)14(21)19-8-10-5-3-4-6-12(10)22-15(16,17)18/h3-7,9H,8H2,1-2H3,(H,19,21)
• InChIKey: FPSUCBPXICNXEO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.37308
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8625846
• LogD (pH = 7.4): 3.8625448
• Log P: 3.8625858
• 摩尔折射率: 72.8284 cm^3
• 极化性: 28.007957 Å^3
• 极化表面积: 64.36 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: 4
• 质子供体: 1
• Log P: 2.9
• LOG S: -4.07
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 6