1,4-dimethyl 2-{[(6-hydroxy-2-oxo-7-phenyl-2H-chromen-4-yl)methyl]amino}benzene-1,4-dicarboxylate

• ChemBase编号: 207031
• 分子式: C26H21NO7
• 平均质量: 459.44744
• 单一同位素质量: 459.13180202
• SMILES: c12c(c(cc(=O)o1)CNc1c(C(=O)OC)ccc(C(=O)OC)c1)cc(c(c2)c1ccccc1)O
• Canonical SMILES: COC(=O)c1ccc(cc1NCc1cc(=O)oc2c1cc(O)c(c2)c1ccccc1)C(=O)OC
• InChI: InChI=1S/C26H21NO7/c1-32-25(30)16-8-9-18(26(31)33-2)21(10-16)27-14-17-11-24(29)34-23-13-19(22(28)12-20(17)23)15-6-4-3-5-7-15/h3-13,27-28H,14H2,1-2H3
• InChIKey: UDGGAUIMZJSEMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,4-dimethyl 2-{[(6-hydroxy-2-oxo-7-phenyl-2H-chromen-4-yl)methyl]amino}benzene-1,4-dicarboxylate
• IUPAC传统名: 1,4-dimethyl 2-{[(6-hydroxy-2-oxo-7-phenylchromen-4-yl)methyl]amino}benzene-1,4-dicarboxylate

登记号

• PubChem SID: 164262941
• PubChem CID: 1777833

理论计算性质

• Acid pKa: 9.073327
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.767077
• LogD (pH = 7.4): 4.758137
• Log P: 4.767198
• 摩尔折射率: 126.7635 cm^3
• 极化性: 48.664814 Å^3
• 极化表面积: 111.16 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