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

• ChemBase编号: 196928
• 分子式: C18H15NO4
• 平均质量: 309.316
• 单一同位素质量: 309.10010797
• SMILES: c1(c(=O)c2c(oc1C)cc(OCC(=O)N)cc2)c1ccccc1
• Canonical SMILES: NC(=O)COc1ccc2c(c1)oc(c(c2=O)c1ccccc1)C
• InChI: InChI=1S/C18H15NO4/c1-11-17(12-5-3-2-4-6-12)18(21)14-8-7-13(9-15(14)23-11)22-10-16(19)20/h2-9H,10H2,1H3,(H2,19,20)
• InChIKey: JUXQOGJQEABVLH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164252838
• PubChem CID: 907424

理论计算性质

• Acid pKa: 14.830079
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0530105
• LogD (pH = 7.4): 2.0530105
• Log P: 2.0530105
• 摩尔折射率: 85.9293 cm^3
• 极化性: 32.67839 Å^3
• 极化表面积: 78.62 Å^2
• 可自由旋转的化学键: 4
• 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