2-{4,8-dimethyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}-N-[(4-sulfamoylphenyl)methyl]acetamide

• ChemBase编号: 216216
• 分子式: C24H26N2O6S
• 平均质量: 470.53804
• 单一同位素质量: 470.15115756
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=C)C)C)CC(=O)NCc1ccc(S(=O)(=O)N)cc1
• Canonical SMILES: CC(=C)COc1ccc2c(c1C)oc(=O)c(c2C)CC(=O)NCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C24H26N2O6S/c1-14(2)13-31-21-10-9-19-15(3)20(24(28)32-23(19)16(21)4)11-22(27)26-12-17-5-7-18(8-6-17)33(25,29)30/h5-10H,1,11-13H2,2-4H3,(H,26,27)(H2,25,29,30)
• InChIKey: DTXOFPKASIHSRK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164272126
• PubChem CID: 16406641

理论计算性质

• Acid pKa: 10.21723
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6802227
• LogD (pH = 7.4): 2.6796446
• Log P: 2.6802301
• 摩尔折射率: 124.8926 cm^3
• 极化性: 48.730385 Å^3
• 极化表面积: 124.79 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: Derivatives & analogs of Natural Compounds