2-[(8-methyl-2-oxo-4-phenyl-2H-chromen-7-yl)oxy]-N-(pyridin-3-ylmethyl)acetamide

• ChemBase编号: 211448
• 分子式: C24H20N2O4
• 平均质量: 400.4266
• 单一同位素质量: 400.14230713
• SMILES: c12c(c(cc(=O)o1)c1ccccc1)ccc(c2C)OCC(=O)NCc1cnccc1
• Canonical SMILES: O=C(COc1ccc2c(c1C)oc(=O)cc2c1ccccc1)NCc1cccnc1
• InChI: InChI=1S/C24H20N2O4/c1-16-21(29-15-22(27)26-14-17-6-5-11-25-13-17)10-9-19-20(12-23(28)30-24(16)19)18-7-3-2-4-8-18/h2-13H,14-15H2,1H3,(H,26,27)
• InChIKey: PENMCJFCQYGJQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(8-methyl-2-oxo-4-phenyl-2H-chromen-7-yl)oxy]-N-(pyridin-3-ylmethyl)acetamide
• IUPAC传统名: 2-[(8-methyl-2-oxo-4-phenylchromen-7-yl)oxy]-N-(pyridin-3-ylmethyl)acetamide

登记号

• PubChem SID: 164267358
• PubChem CID: 4838361

理论计算性质

• LogD (pH = 5.5): 2.9012878
• LogD (pH = 7.4): 2.9728117
• Log P: 2.9738257
• 摩尔折射率: 121.8649 cm^3
• 极化性: 43.148994 Å^3
• 极化表面积: 77.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.464641
• 质子受体: 4
• 质子供体: 1

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds