N-(2-oxo-2H-chromen-6-yl)-2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamide

• ChemBase编号: 218662
• 分子式: C25H19NO6
• 平均质量: 429.42146
• 单一同位素质量: 429.12123733
• SMILES: c1(c2c3c(c(cc2oc(=O)c1CC(=O)Nc1cc2c(oc(=O)cc2)cc1)C)c(co3)C)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)c1occ(c1c(c2)C)C)Nc1ccc2c(c1)ccc(=O)o2
• InChI: InChI=1S/C25H19NO6/c1-12-8-19-23(24-22(12)13(2)11-30-24)14(3)17(25(29)32-19)10-20(27)26-16-5-6-18-15(9-16)4-7-21(28)31-18/h4-9,11H,10H2,1-3H3,(H,26,27)
• InChIKey: WQAMGRKLOWQZCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-oxo-2H-chromen-6-yl)-2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamide
• IUPAC传统名: N-(2-oxochromen-6-yl)-2-{3,4,9-trimethyl-7-oxofuro[2,3-f]chromen-8-yl}acetamide

登记号

• PubChem SID: 164274572
• PubChem CID: 16408615

理论计算性质

• Acid pKa: 10.857646
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.0330114
• LogD (pH = 7.4): 4.032862
• Log P: 4.0330133
• 摩尔折射率: 119.1455 cm^3
• 极化性: 45.291176 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