N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(2-oxo-4-phenyl-2H-chromen-7-yl)oxy]acetamide

• ChemBase编号: 197597
• 分子式: C24H15ClF3NO4
• 平均质量: 473.8284096
• 单一同位素质量: 473.06417031
• SMILES: c1(c2c(oc(=O)c1)cc(OCC(=O)Nc1cc(C(F)(F)F)c(cc1)Cl)cc2)c1ccccc1
• Canonical SMILES: O=C(Nc1ccc(c(c1)C(F)(F)F)Cl)COc1ccc2c(c1)oc(=O)cc2c1ccccc1
• InChI: InChI=1S/C24H15ClF3NO4/c25-20-9-6-15(10-19(20)24(26,27)28)29-22(30)13-32-16-7-8-17-18(14-4-2-1-3-5-14)12-23(31)33-21(17)11-16/h1-12H,13H2,(H,29,30)
• InChIKey: YQZYAGISZNBSBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(2-oxo-4-phenyl-2H-chromen-7-yl)oxy]acetamide
• IUPAC传统名: N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(2-oxo-4-phenylchromen-7-yl)oxy]acetamide

登记号

• PubChem SID: 164253507
• PubChem CID: 1751365

理论计算性质

• Acid pKa: 12.488327
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.4530654
• LogD (pH = 7.4): 5.453062
• Log P: 5.4530654
• 摩尔折射率: 126.7049 cm^3
• 极化性: 43.42074 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: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds