2-(4-formyl-2-methoxyphenoxy)-N-[3-(trifluoromethyl)phenyl]acetamide

• ChemBase编号: 229001
• 分子式: C17H14F3NO4
• 平均质量: 353.2925696
• 单一同位素质量: 353.08749259
• SMILES: C(c1cc(NC(=O)COc2c(cc(C=O)cc2)OC)ccc1)(F)(F)F
• Canonical SMILES: O=Cc1ccc(c(c1)OC)OCC(=O)Nc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H14F3NO4/c1-24-15-7-11(9-22)5-6-14(15)25-10-16(23)21-13-4-2-3-12(8-13)17(18,19)20/h2-9H,10H2,1H3,(H,21,23)
• InChIKey: RBIVFXQGNBXZCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-formyl-2-methoxyphenoxy)-N-[3-(trifluoromethyl)phenyl]acetamide
• IUPAC传统名: 2-(4-formyl-2-methoxyphenoxy)-N-[3-(trifluoromethyl)phenyl]acetamide
• 别名: 2-(4-Formyl-2-methoxy-phenoxy)-N-(3-trifluoromethyl-phenyl)-acetamide

登记号

• MDL号: MFCD02256271
• PubChem SID: 164284911
• PubChem CID: 1305481

理论计算性质

• Acid pKa: 12.483941
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1605394
• LogD (pH = 7.4): 3.1605358
• Log P: 3.1605394
• 摩尔折射率: 85.904 cm^3
• 极化性: 31.082043 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): 3.4

产品相关信息

• 纯度: 95%