N-(4-hydroxy-1,1-dioxo-1λ6-thiolan-3-yl)-2-{5-methyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}acetamide

• ChemBase编号: 217889
• 分子式: C24H21NO7S
• 平均质量: 467.49104
• 单一同位素质量: 467.10387302
• SMILES: S1(=O)(=O)CC(C(C1)O)NC(=O)Cc1c(c2c(oc1=O)cc1c(c(co1)c1ccccc1)c2)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccccc1)NC1CS(=O)(=O)CC1O
• InChI: InChI=1S/C24H21NO7S/c1-13-15-7-17-18(14-5-3-2-4-6-14)10-31-21(17)9-22(15)32-24(28)16(13)8-23(27)25-19-11-33(29,30)12-20(19)26/h2-7,9-10,19-20,26H,8,11-12H2,1H3,(H,25,27)
• InChIKey: SXPCDPOSDZZPEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl)-2-{5-methyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}acetamide
• IUPAC传统名: N-(4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl)-2-{5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl}acetamide

登记号

• PubChem SID: 164273799
• PubChem CID: 16407878

理论计算性质

• Acid pKa: 12.807298
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.91550267
• LogD (pH = 7.4): 0.91550124
• Log P: 0.9155028
• 摩尔折射率: 118.3848 cm^3
• 极化性: 49.192066 Å^3
• 极化表面积: 122.91 Å^2
• 可自由旋转的化学键: 4
• 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