2-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}-N-(4-acetamidophenyl)acetamide

• ChemBase编号: 217324
• 分子式: C23H20N2O5
• 平均质量: 404.4153
• 单一同位素质量: 404.13722175
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CC(=O)Nc1ccc(NC(=O)C)cc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C)Nc1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C23H20N2O5/c1-12-11-29-20-10-21-18(8-17(12)20)13(2)19(23(28)30-21)9-22(27)25-16-6-4-15(5-7-16)24-14(3)26/h4-8,10-11H,9H2,1-3H3,(H,24,26)(H,25,27)
• InChIKey: UNGSAYPBIMWXEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}-N-(4-acetamidophenyl)acetamide
• IUPAC传统名: 2-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}-N-(4-acetamidophenyl)acetamide

登记号

• PubChem SID: 164273234
• PubChem CID: 4869398

理论计算性质

• Acid pKa: 10.94536
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9471872
• LogD (pH = 7.4): 2.947065
• Log P: 2.9471886
• 摩尔折射率: 113.4767 cm^3
• 极化性: 43.03229 Å^3
• 极化表面积: 97.64 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