ethyl 2-[2-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]benzoate

• ChemBase编号: 220055
• 分子式: C23H23NO7
• 平均质量: 425.43122
• 单一同位素质量: 425.14745208
• SMILES: c12oc(=O)c(c(c1ccc(c2OC)OC)C)CC(=O)Nc1c(C(=O)OCC)cccc1
• Canonical SMILES: CCOC(=O)c1ccccc1NC(=O)Cc1c(=O)oc2c(c1C)ccc(c2OC)OC
• InChI: InChI=1S/C23H23NO7/c1-5-30-22(26)15-8-6-7-9-17(15)24-19(25)12-16-13(2)14-10-11-18(28-3)21(29-4)20(14)31-23(16)27/h6-11H,5,12H2,1-4H3,(H,24,25)
• InChIKey: BYOJGYYRFLOIGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[2-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]benzoate
• IUPAC传统名: ethyl 2-[2-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)acetamido]benzoate

登记号

• PubChem SID: 164275965
• PubChem CID: 4869216

理论计算性质

• Acid pKa: 10.89755
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.7318742
• LogD (pH = 7.4): 3.731738
• Log P: 3.731876
• 摩尔折射率: 114.4317 cm^3
• 极化性: 43.360188 Å^3
• 极化表面积: 100.16 Å^2
• 可自由旋转的化学键: 8
• 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