2-(2-ethoxy-4-formylphenoxy)-N-[3-(trifluoromethyl)phenyl]acetamide

• ChemBase编号: 232332
• 分子式: C18H16F3NO4
• 平均质量: 367.3191496
• 单一同位素质量: 367.10314266
• SMILES: C(c1cc(NC(=O)COc2c(cc(C=O)cc2)OCC)ccc1)(F)(F)F
• Canonical SMILES: CCOc1cc(C=O)ccc1OCC(=O)Nc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H16F3NO4/c1-2-25-16-8-12(10-23)6-7-15(16)26-11-17(24)22-14-5-3-4-13(9-14)18(19,20)21/h3-10H,2,11H2,1H3,(H,22,24)
• InChIKey: CYRMMLWZHDNBHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-ethoxy-4-formylphenoxy)-N-[3-(trifluoromethyl)phenyl]acetamide
• IUPAC传统名: 2-(2-ethoxy-4-formylphenoxy)-N-[3-(trifluoromethyl)phenyl]acetamide
• 别名: 2-(2-Ethoxy-4-formyl-phenoxy)-N-(3-trifluoromethyl-phenyl)-acetamide

登记号

• MDL号: MFCD02256326
• PubChem SID: 164288242
• PubChem CID: 1020496

理论计算性质

• Acid pKa: 12.483941
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5173473
• LogD (pH = 7.4): 3.5173438
• Log P: 3.5173473
• 摩尔折射率: 90.6526 cm^3
• 极化性: 32.89429 Å^3
• 极化表面积: 64.63 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 3.929

产品相关信息

• 纯度: 95%