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

• ChemBase编号: 218163
• 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)CCc1c(c2c(oc1=O)cc1c(c(co1)c1ccccc1)c2)C
• Canonical SMILES: O=C(NC1CS(=O)(=O)CC1O)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccccc1
• InChI: InChI=1S/C25H23NO7S/c1-14-16(7-8-24(28)26-20-12-34(30,31)13-21(20)27)25(29)33-23-10-22-18(9-17(14)23)19(11-32-22)15-5-3-2-4-6-15/h2-6,9-11,20-21,27H,7-8,12-13H2,1H3,(H,26,28)
• InChIKey: JLPYAMKGRIMGKF-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)-3-{5-methyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}propanamide
• IUPAC传统名: N-(4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl)-3-{5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl}propanamide

登记号

• PubChem SID: 164274073
• PubChem CID: 16408141

理论计算性质

• Acid pKa: 12.970803
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3600703
• LogD (pH = 7.4): 1.3600703
• Log P: 1.3600714
• 摩尔折射率: 122.9858 cm^3
• 极化性: 51.03148 Å^3
• 极化表面积: 122.91 Å^2
• 可自由旋转的化学键: 5
• 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