N-[2-(4-sulfamoylphenyl)ethyl]-2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetamide

• ChemBase编号: 214626
• 分子式: C25H28N2O6S
• 平均质量: 484.56462
• 单一同位素质量: 484.16680763
• SMILES: S(=O)(=O)(c1ccc(cc1)CCNC(=O)Cc1c(c2c(oc1=O)cc1OC(CCc1c2)(C)C)C)N
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)OC(CC1)(C)C)NCCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C25H28N2O6S/c1-15-19-12-17-8-10-25(2,3)33-21(17)14-22(19)32-24(29)20(15)13-23(28)27-11-9-16-4-6-18(7-5-16)34(26,30)31/h4-7,12,14H,8-11,13H2,1-3H3,(H,27,28)(H2,26,30,31)
• InChIKey: APIXQPQBHHTOMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-sulfamoylphenyl)ethyl]-2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetamide
• IUPAC传统名: N-[2-(4-sulfamoylphenyl)ethyl]-2-{4,8,8-trimethyl-2-oxo-6H,7H-pyrano[3,2-g]chromen-3-yl}acetamide

登记号

• PubChem SID: 164270536
• PubChem CID: 4967952

理论计算性质

• Acid pKa: 10.223791
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6624606
• LogD (pH = 7.4): 2.661891
• Log P: 2.6624677
• 摩尔折射率: 128.1293 cm^3
• 极化性: 50.09068 Å^3
• 极化表面积: 124.79 Å^2
• 可自由旋转的化学键: 6
• 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