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

• ChemBase编号: 216780
• 分子式: C25H28N2O6S
• 平均质量: 484.56462
• 单一同位素质量: 484.16680763
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=C)C)C)CC(=O)NCCc1ccc(S(=O)(=O)N)cc1
• Canonical SMILES: CC(=C)COc1ccc2c(c1C)oc(=O)c(c2C)CC(=O)NCCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C25H28N2O6S/c1-15(2)14-32-22-10-9-20-16(3)21(25(29)33-24(20)17(22)4)13-23(28)27-12-11-18-5-7-19(8-6-18)34(26,30)31/h5-10H,1,11-14H2,2-4H3,(H,27,28)(H2,26,30,31)
• InChIKey: YEUFIWUFNBEPDM-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-[2-(4-sulfamoylphenyl)ethyl]acetamide
• IUPAC传统名: 2-{4,8-dimethyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxochromen-3-yl}-N-[2-(4-sulfamoylphenyl)ethyl]acetamide

登记号

• PubChem SID: 164272690
• PubChem CID: 16406986

理论计算性质

• Acid pKa: 10.223791
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.968884
• LogD (pH = 7.4): 2.9683146
• Log P: 2.9688914
• 摩尔折射率: 129.6476 cm^3
• 极化性: 50.56867 Å^3
• 极化表面积: 124.79 Å^2
• 可自由旋转的化学键: 9
• 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