2-{4,9-dimethyl-7-oxo-3-phenyl-7H-furo[2,3-f]chromen-8-yl}-N-(4-hydroxy-1,1-dioxo-1λ6-thiolan-3-yl)acetamide

• ChemBase编号: 218241
• 分子式: C25H23NO7S
• 平均质量: 481.51762
• 单一同位素质量: 481.11952308
• SMILES: S1(=O)(=O)CC(C(C1)O)NC(=O)Cc1c(c2c3c(c(co3)c3ccccc3)c(cc2oc1=O)C)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)c1occ(c1c(c2)C)c1ccccc1)NC1CS(=O)(=O)CC1O
• InChI: InChI=1S/C25H23NO7S/c1-13-8-20-23(24-22(13)17(10-32-24)15-6-4-3-5-7-15)14(2)16(25(29)33-20)9-21(28)26-18-11-34(30,31)12-19(18)27/h3-8,10,18-19,27H,9,11-12H2,1-2H3,(H,26,28)
• InChIKey: JIJLVQHEGYTCGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4,9-dimethyl-7-oxo-3-phenyl-7H-furo[2,3-f]chromen-8-yl}-N-(4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl)acetamide
• IUPAC传统名: 2-{4,9-dimethyl-7-oxo-3-phenylfuro[2,3-f]chromen-8-yl}-N-(4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl)acetamide

登记号

• PubChem SID: 164274151
• PubChem CID: 16408216

理论计算性质

• Acid pKa: 12.876898
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4289241
• LogD (pH = 7.4): 1.4289229
• Log P: 1.4289242
• 摩尔折射率: 123.426 cm^3
• 极化性: 50.956615 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