N-cyclobutyl-2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 587371
• 分子式: C16H15F3N2O3
• 平均质量: 340.2971096
• 单一同位素质量: 340.10347701
• SMILES: c1(nc(oc1)COc1cc(C(F)(F)F)ccc1)C(=O)NC1CCC1
• Canonical SMILES: O=C(c1coc(n1)COc1cccc(c1)C(F)(F)F)NC1CCC1
• InChI: InChI=1S/C16H15F3N2O3/c17-16(18,19)10-3-1-6-12(7-10)23-9-14-21-13(8-24-14)15(22)20-11-4-2-5-11/h1,3,6-8,11H,2,4-5,9H2,(H,20,22)
• InChIKey: KLOXEAFPMZCOOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclobutyl-2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-cyclobutyl-2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole-4-carboxamide
• 别名: N-cyclobutyl-2-{[3-(trifluoromethyl)phenoxy]methyl}-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.33686
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.803254
• LogD (pH = 7.4): 2.8032494
• Log P: 2.803254
• 摩尔折射率: 78.5592 cm^3
• 极化性: 29.170994 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: 3.36
• LOG S: -5.02
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 5