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

• ChemBase编号: 216667
• 分子式: C22H22N2O4
• 平均质量: 378.42108
• 单一同位素质量: 378.15795719
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=C)C)CCC(=O)Nc1cnccc1
• Canonical SMILES: CC(=C)COc1ccc2c(c1)oc(=O)c(c2C)CCC(=O)Nc1cccnc1
• InChI: InChI=1S/C22H22N2O4/c1-14(2)13-27-17-6-7-18-15(3)19(22(26)28-20(18)11-17)8-9-21(25)24-16-5-4-10-23-12-16/h4-7,10-12H,1,8-9,13H2,2-3H3,(H,24,25)
• InChIKey: QGGYQYYHQGCRBZ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164272577
• PubChem CID: 8016255

理论计算性质

• Acid pKa: 12.705751
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.052151
• LogD (pH = 7.4): 3.0803924
• Log P: 3.0807695
• 摩尔折射率: 107.0834 cm^3
• 极化性: 40.757866 Å^3
• 极化表面积: 77.52 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