2-(4-formyl-2-methoxyphenoxy)-N-[2-(trifluoromethyl)phenyl]acetamide

• ChemBase编号: 229038
• 分子式: C17H14F3NO4
• 平均质量: 353.2925696
• 单一同位素质量: 353.08749259
• SMILES: C(c1c(NC(=O)COc2c(cc(C=O)cc2)OC)cccc1)(F)(F)F
• Canonical SMILES: COc1cc(C=O)ccc1OCC(=O)Nc1ccccc1C(F)(F)F
• InChI: InChI=1S/C17H14F3NO4/c1-24-15-8-11(9-22)6-7-14(15)25-10-16(23)21-13-5-3-2-4-12(13)17(18,19)20/h2-9H,10H2,1H3,(H,21,23)
• InChIKey: CDEGKVMKTJUZBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-formyl-2-methoxyphenoxy)-N-[2-(trifluoromethyl)phenyl]acetamide
• IUPAC传统名: 2-(4-formyl-2-methoxyphenoxy)-N-[2-(trifluoromethyl)phenyl]acetamide
• 别名: 2-(4-Formyl-2-methoxy-phenoxy)-N-(2-trifluoromethyl-phenyl)-acetamide

登记号

• MDL号: MFCD03257785
• PubChem SID: 164284948
• PubChem CID: 2375936

理论计算性质

• Acid pKa: 11.849891
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1605392
• LogD (pH = 7.4): 3.1605246
• Log P: 3.1605394
• 摩尔折射率: 85.904 cm^3
• 极化性: 31.082771 Å^3
• 极化表面积: 64.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.95

产品相关信息

• 纯度: 95%