N-(2-oxo-2H-chromen-6-yl)-2-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamide

• ChemBase编号: 218423
• 分子式: C26H21NO6
• 平均质量: 443.44804
• 单一同位素质量: 443.1368874
• SMILES: c12c(c(c(c(=O)o1)CC(=O)Nc1cc3c(oc(=O)cc3)cc1)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C)Nc1ccc2c(c1)ccc(=O)o2
• InChI: InChI=1S/C26H21NO6/c1-12-15(4)31-24-14(3)25-19(10-18(12)24)13(2)20(26(30)33-25)11-22(28)27-17-6-7-21-16(9-17)5-8-23(29)32-21/h5-10H,11H2,1-4H3,(H,27,28)
• InChIKey: XSGKUPIEFCYGQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-oxo-2H-chromen-6-yl)-2-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamide
• IUPAC传统名: N-(2-oxochromen-6-yl)-2-{2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamide

登记号

• PubChem SID: 164274333
• PubChem CID: 16408388

理论计算性质

• Acid pKa: 10.944208
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.232573
• LogD (pH = 7.4): 4.232451
• Log P: 4.232575
• 摩尔折射率: 124.2952 cm^3
• 极化性: 47.052525 Å^3
• 极化表面积: 94.84 Å^2
• 可自由旋转的化学键: 3
• 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