2-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}-N-(pyridin-3-yl)acetamide

• ChemBase编号: 218192
• 分子式: C21H20N2O4
• 平均质量: 364.3945
• 单一同位素质量: 364.14230713
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=C)C)CC(=O)Nc1cnccc1
• Canonical SMILES: CC(=C)COc1ccc2c(c1)oc(=O)c(c2C)CC(=O)Nc1cccnc1
• InChI: InChI=1S/C21H20N2O4/c1-13(2)12-26-16-6-7-17-14(3)18(21(25)27-19(17)9-16)10-20(24)23-15-5-4-8-22-11-15/h4-9,11H,1,10,12H2,2-3H3,(H,23,24)
• InChIKey: LGZYLOHOXDCKIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}-N-(pyridin-3-yl)acetamide
• IUPAC传统名: 2-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxochromen-3-yl}-N-(pyridin-3-yl)acetamide

登记号

• PubChem SID: 164274102
• PubChem CID: 16408170

理论计算性质

• Acid pKa: 10.919572
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6076715
• LogD (pH = 7.4): 2.635696
• Log P: 2.636201
• 摩尔折射率: 102.4824 cm^3
• 极化性: 38.917744 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: Rare Derivatives of Natural Compounds