methyl 2-{[(6-hydroxy-2-oxo-7-phenyl-2H-chromen-4-yl)methyl]amino}-4,5-dimethoxybenzoate

• ChemBase编号: 205170
• 分子式: C26H23NO7
• 平均质量: 461.46332
• 单一同位素质量: 461.14745208
• SMILES: c1(c(cc(c(c1)OC)OC)NCc1c2c(oc(=O)c1)cc(c(c2)O)c1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(OC)c(cc1NCc1cc(=O)oc2c1cc(O)c(c2)c1ccccc1)OC
• InChI: InChI=1S/C26H23NO7/c1-31-23-12-19(26(30)33-3)20(13-24(23)32-2)27-14-16-9-25(29)34-22-11-17(21(28)10-18(16)22)15-7-5-4-6-8-15/h4-13,27-28H,14H2,1-3H3
• InChIKey: PNUFDGMDUCOITQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{[(6-hydroxy-2-oxo-7-phenyl-2H-chromen-4-yl)methyl]amino}-4,5-dimethoxybenzoate
• IUPAC传统名: methyl 2-{[(6-hydroxy-2-oxo-7-phenylchromen-4-yl)methyl]amino}-4,5-dimethoxybenzoate

登记号

• PubChem SID: 164261080
• PubChem CID: 1772148

理论计算性质

• Log P: 4.4483786
• 摩尔折射率: 127.6646 cm^3
• 极化性: 49.279537 Å^3
• 极化表面积: 103.32 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 9.073327
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 4.448074
• LogD (pH = 7.4): 4.439316

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds