2-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(2-oxo-2H-chromen-6-yl)acetamide

• ChemBase编号: 217940
• 分子式: C23H19NO7
• 平均质量: 421.39946
• 单一同位素质量: 421.11615195
• SMILES: c12oc(=O)c(c(c1ccc(c2OC)OC)C)CC(=O)Nc1cc2c(oc(=O)cc2)cc1
• Canonical SMILES: COc1c(OC)ccc2c1oc(=O)c(c2C)CC(=O)Nc1ccc2c(c1)ccc(=O)o2
• InChI: InChI=1S/C23H19NO7/c1-12-15-6-8-18(28-2)22(29-3)21(15)31-23(27)16(12)11-19(25)24-14-5-7-17-13(10-14)4-9-20(26)30-17/h4-10H,11H2,1-3H3,(H,24,25)
• InChIKey: UDWJNRSPZMNTST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(2-oxo-2H-chromen-6-yl)acetamide
• IUPAC传统名: 2-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-(2-oxochromen-6-yl)acetamide

登记号

• PubChem SID: 164273850
• PubChem CID: 16407929

理论计算性质

• Acid pKa: 10.942925
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5317032
• LogD (pH = 7.4): 2.5315804
• Log P: 2.5317047
• 摩尔折射率: 113.1484 cm^3
• 极化性: 42.470238 Å^3
• 极化表面积: 100.16 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