N-(5-chloro-2,4-dimethoxyphenyl)-2-[(2-oxo-4-phenyl-2H-chromen-7-yl)oxy]acetamide

• ChemBase编号: 196037
• 分子式: C25H20ClNO6
• 平均质量: 465.8824
• 单一同位素质量: 465.09791505
• SMILES: c1(c2c(oc(=O)c1)cc(OCC(=O)Nc1cc(c(cc1OC)OC)Cl)cc2)c1ccccc1
• Canonical SMILES: COc1cc(OC)c(cc1NC(=O)COc1ccc2c(c1)oc(=O)cc2c1ccccc1)Cl
• InChI: InChI=1S/C25H20ClNO6/c1-30-22-13-23(31-2)20(12-19(22)26)27-24(28)14-32-16-8-9-17-18(15-6-4-3-5-7-15)11-25(29)33-21(17)10-16/h3-13H,14H2,1-2H3,(H,27,28)
• InChIKey: JMWOVLYTCDPQFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-chloro-2,4-dimethoxyphenyl)-2-[(2-oxo-4-phenyl-2H-chromen-7-yl)oxy]acetamide
• IUPAC传统名: N-(5-chloro-2,4-dimethoxyphenyl)-2-[(2-oxo-4-phenylchromen-7-yl)oxy]acetamide

登记号

• PubChem SID: 164251947
• PubChem CID: 1799928

理论计算性质

• Acid pKa: 11.69422
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.259874
• LogD (pH = 7.4): 4.2598534
• Log P: 4.2598743
• 摩尔折射率: 133.6576 cm^3
• 极化性: 47.382343 Å^3
• 极化表面积: 83.09 Å^2
• 可自由旋转的化学键: 7
• 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