2-[(2-oxo-4-phenyl-2H-chromen-7-yl)oxy]-N-[2-(trifluoromethyl)phenyl]acetamide

• ChemBase编号: 198071
• 分子式: C24H16F3NO4
• 平均质量: 439.3833496
• 单一同位素质量: 439.10314266
• SMILES: c1(c2c(oc(=O)c1)cc(OCC(=O)Nc1c(C(F)(F)F)cccc1)cc2)c1ccccc1
• Canonical SMILES: O=C(Nc1ccccc1C(F)(F)F)COc1ccc2c(c1)oc(=O)cc2c1ccccc1
• InChI: InChI=1S/C24H16F3NO4/c25-24(26,27)19-8-4-5-9-20(19)28-22(29)14-31-16-10-11-17-18(15-6-2-1-3-7-15)13-23(30)32-21(17)12-16/h1-13H,14H2,(H,28,29)
• InChIKey: APLUIAUBYFDSEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-oxo-4-phenyl-2H-chromen-7-yl)oxy]-N-[2-(trifluoromethyl)phenyl]acetamide
• IUPAC传统名: 2-[(2-oxo-4-phenylchromen-7-yl)oxy]-N-[2-(trifluoromethyl)phenyl]acetamide

登记号

• PubChem SID: 164253981
• PubChem CID: 1638324

理论计算性质

• Acid pKa: 11.850393
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.8490205
• LogD (pH = 7.4): 4.8490057
• Log P: 4.8490205
• 摩尔折射率: 121.9001 cm^3
• 极化性: 41.46904 Å^3
• 极化表面积: 64.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds