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

• ChemBase编号: 195286
• 分子式: C24H16F3NO5
• 平均质量: 455.3827496
• 单一同位素质量: 455.09805728
• SMILES: c1(c2c(oc(=O)c1)cc(OCC(=O)Nc1ccc(OC(F)(F)F)cc1)cc2)c1ccccc1
• Canonical SMILES: O=C(Nc1ccc(cc1)OC(F)(F)F)COc1ccc2c(c1)oc(=O)cc2c1ccccc1
• InChI: InChI=1S/C24H16F3NO5/c25-24(26,27)33-17-8-6-16(7-9-17)28-22(29)14-31-18-10-11-19-20(15-4-2-1-3-5-15)13-23(30)32-21(19)12-18/h1-13H,14H2,(H,28,29)
• InChIKey: AYOWVLCENUXSAV-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-[4-(trifluoromethoxy)phenyl]acetamide
• IUPAC传统名: 2-[(2-oxo-4-phenylchromen-7-yl)oxy]-N-[4-(trifluoromethoxy)phenyl]acetamide

登记号

• PubChem SID: 164251196
• PubChem CID: 1748640

理论计算性质

• Acid pKa: 12.652765
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.4022837
• LogD (pH = 7.4): 5.4022813
• Log P: 5.4022837
• 摩尔折射率: 118.9967 cm^3
• 极化性: 42.216053 Å^3
• 极化表面积: 73.86 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds