5-(4-acetyl-2-methoxyphenoxymethyl)-N-(2,2,2-trifluoroethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 613837
• 分子式: C16H15F3N2O5
• 平均质量: 372.2959096
• 单一同位素质量: 372.09330625
• SMILES: c1(noc(c1)COc1c(cc(C(=O)C)cc1)OC)C(=O)NCC(F)(F)F
• Canonical SMILES: COc1cc(ccc1OCc1onc(c1)C(=O)NCC(F)(F)F)C(=O)C
• InChI: InChI=1S/C16H15F3N2O5/c1-9(22)10-3-4-13(14(5-10)24-2)25-7-11-6-12(21-26-11)15(23)20-8-16(17,18)19/h3-6H,7-8H2,1-2H3,(H,20,23)
• InChIKey: YFLWAAUNAUGTNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-acetyl-2-methoxyphenoxymethyl)-N-(2,2,2-trifluoroethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(4-acetyl-2-methoxyphenoxymethyl)-N-(2,2,2-trifluoroethyl)-1,2-oxazole-3-carboxamide
• 别名: 5-[(4-acetyl-2-methoxyphenoxy)methyl]-N-(2,2,2-trifluoroethyl)isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.075674
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6398332
• LogD (pH = 7.4): 1.6398252
• Log P: 1.6398333
• 摩尔折射率: 84.3725 cm^3
• 极化性: 30.812502 Å^3
• 极化表面积: 90.66 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.28
• LOG S: -3.01
• 极化表面积: 90.66 Å^2
• 可自由旋转的化学键: 7