2-(2-{4,8-dimethyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}acetamido)benzamide

• ChemBase编号: 218004
• 分子式: C24H24N2O5
• 平均质量: 420.45776
• 单一同位素质量: 420.16852188
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=C)C)C)CC(=O)Nc1c(C(=O)N)cccc1
• Canonical SMILES: CC(=C)COc1ccc2c(c1C)oc(=O)c(c2C)CC(=O)Nc1ccccc1C(=O)N
• InChI: InChI=1S/C24H24N2O5/c1-13(2)12-30-20-10-9-16-14(3)18(24(29)31-22(16)15(20)4)11-21(27)26-19-8-6-5-7-17(19)23(25)28/h5-10H,1,11-12H2,2-4H3,(H2,25,28)(H,26,27)
• InChIKey: MWTHYYFMKGXPMO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164273914
• PubChem CID: 16407990

理论计算性质

• Acid pKa: 10.921894
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.8679333
• LogD (pH = 7.4): 3.867805
• Log P: 3.867935
• 摩尔折射率: 118.7589 cm^3
• 极化性: 44.42297 Å^3
• 极化表面积: 107.72 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