3-{4,8-dimethyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}-N-(pyridin-3-ylmethyl)propanamide

• ChemBase编号: 220682
• 分子式: C24H26N2O4
• 平均质量: 406.47424
• 单一同位素质量: 406.18925732
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=C)C)C)CCC(=O)NCc1cnccc1
• Canonical SMILES: CC(=C)COc1ccc2c(c1C)oc(=O)c(c2C)CCC(=O)NCc1cccnc1
• InChI: InChI=1S/C24H26N2O4/c1-15(2)14-29-21-9-7-19-16(3)20(24(28)30-23(19)17(21)4)8-10-22(27)26-13-18-6-5-11-25-12-18/h5-7,9,11-12H,1,8,10,13-14H2,2-4H3,(H,26,27)
• InChIKey: RPLCFSLENDVWOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4,8-dimethyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}-N-(pyridin-3-ylmethyl)propanamide
• IUPAC传统名: 3-{4,8-dimethyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxochromen-3-yl}-N-(pyridin-3-ylmethyl)propanamide

登记号

• PubChem SID: 164276592
• PubChem CID: 42506704

理论计算性质

• Acid pKa: 14.9028
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2285562
• LogD (pH = 7.4): 3.300082
• Log P: 3.3010957
• 摩尔折射率: 115.1788 cm^3
• 极化性: 44.371864 Å^3
• 极化表面积: 77.52 Å^2
• 可自由旋转的化学键: 8
• 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