3,3,3-trifluoro-2-methoxy-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-phenylpropanamide

• ChemBase编号: 743349
• 分子式: C15H15F3N2O3
• 平均质量: 328.2864096
• 单一同位素质量: 328.10347701
• SMILES: C(C(F)(F)F)(C(=O)NCc1noc(c1)C)(c1ccccc1)OC
• Canonical SMILES: COC(C(F)(F)F)(c1ccccc1)C(=O)NCc1noc(c1)C
• InChI: InChI=1S/C15H15F3N2O3/c1-10-8-12(20-23-10)9-19-13(21)14(22-2,15(16,17)18)11-6-4-3-5-7-11/h3-8H,9H2,1-2H3,(H,19,21)
• InChIKey: OLJWVCKAWZDXBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3,3-trifluoro-2-methoxy-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-phenylpropanamide
• IUPAC传统名: 3,3,3-trifluoro-2-methoxy-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-phenylpropanamide
• 别名: 3,3,3-trifluoro-2-methoxy-N-[(5-methyl-3-isoxazolyl)methyl]-2-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 8.281203
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.356164
• LogD (pH = 7.4): 2.3096244
• Log P: 2.3568015
• 摩尔折射率: 76.2708 cm^3
• 极化性: 28.202755 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: 2.01
• LOG S: -3.46
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 4