2-(2-{4,7-dimethyl-5-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}acetamido)benzamide

• ChemBase编号: 218256
• 分子式: C24H24N2O5
• 平均质量: 420.45776
• 单一同位素质量: 420.16852188
• SMILES: c1(c(c(=O)oc2c1c(OCC(=C)C)cc(c2)C)CC(=O)Nc1c(C(=O)N)cccc1)C
• Canonical SMILES: CC(=C)COc1cc(C)cc2c1c(C)c(c(=O)o2)CC(=O)Nc1ccccc1C(=O)N
• InChI: InChI=1S/C24H24N2O5/c1-13(2)12-30-19-9-14(3)10-20-22(19)15(4)17(24(29)31-20)11-21(27)26-18-8-6-5-7-16(18)23(25)28/h5-10H,1,11-12H2,2-4H3,(H2,25,28)(H,26,27)
• InChIKey: MEAVDYWGLMHQKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{4,7-dimethyl-5-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}acetamido)benzamide
• IUPAC传统名: 2-(2-{4,7-dimethyl-5-[(2-methylprop-2-en-1-yl)oxy]-2-oxochromen-3-yl}acetamido)benzamide

登记号

• PubChem SID: 164274166
• PubChem CID: 16408231

理论计算性质

• 里宾斯基五规则: true
• Acid pKa: 10.842532
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.867933
• LogD (pH = 7.4): 3.8677788
• Log P: 3.867935
• 摩尔折射率: 118.7589 cm^3
• 极化性: 44.423042 Å^3
• 极化表面积: 107.72 Å^2
• 可自由旋转的化学键: 7

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds