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

• ChemBase编号: 212201
• 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)NCc1ccncc1
• Canonical SMILES: O=C(COc1ccc2c(c1C)oc(=O)cc2c1ccccc1)NCc1ccncc1
• InChI: InChI=1S/C24H20N2O4/c1-16-21(29-15-22(27)26-14-17-9-11-25-12-10-17)8-7-19-20(13-23(28)30-24(16)19)18-5-3-2-4-6-18/h2-13H,14-15H2,1H3,(H,26,27)
• InChIKey: GOMZECUQYOQKFM-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-4-ylmethyl)acetamide
• IUPAC传统名: 2-[(8-methyl-2-oxo-4-phenylchromen-7-yl)oxy]-N-(pyridin-4-ylmethyl)acetamide

登记号

• PubChem SID: 164268111
• PubChem CID: 4964377

理论计算性质

• Acid pKa: 13.554021
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8641388
• LogD (pH = 7.4): 2.9722044
• Log P: 2.9738257
• 摩尔折射率: 121.8649 cm^3
• 极化性: 43.14874 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

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds