N-(9,10-dioxo-9,10-dihydroanthracen-1-yl)-4,6-dimethyl-2-oxo-2H-pyran-5-carboxamide

• ChemBase编号: 188810
• 分子式: C22H15NO5
• 平均质量: 373.3582
• 单一同位素质量: 373.09502259
• SMILES: c1(C(=O)Nc2c3C(=O)c4c(C(=O)c3ccc2)cccc4)c(oc(=O)cc1C)C
• Canonical SMILES: O=c1cc(C)c(c(o1)C)C(=O)Nc1cccc2c1C(=O)c1c(C2=O)cccc1
• InChI: InChI=1S/C22H15NO5/c1-11-10-17(24)28-12(2)18(11)22(27)23-16-9-5-8-15-19(16)21(26)14-7-4-3-6-13(14)20(15)25/h3-10H,1-2H3,(H,23,27)
• InChIKey: JEVYVXIBBJTQQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(9,10-dioxo-9,10-dihydroanthracen-1-yl)-4,6-dimethyl-2-oxo-2H-pyran-5-carboxamide
• IUPAC传统名: N-(9,10-dioxoanthracen-1-yl)-2,4-dimethyl-6-oxopyran-3-carboxamide

登记号

• PubChem SID: 164244720
• PubChem CID: 3276435

理论计算性质

• Acid pKa: 12.2074585
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6562724
• LogD (pH = 7.4): 3.656266
• Log P: 3.6562724
• 摩尔折射率: 105.5661 cm^3
• 极化性: 38.79509 Å^3
• 极化表面积: 89.54 Å^2
• 可自由旋转的化学键: 2
• 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