ethyl 2-(7,8-dimethoxy-2-oxo-2H-chromen-4-yl)-4-oxo-4-phenylbutanoate

• ChemBase编号: 220454
• 分子式: C23H22O7
• 平均质量: 410.41658
• 单一同位素质量: 410.13655304
• SMILES: c1(c2c(c(c(cc2)OC)OC)oc(=O)c1)C(CC(=O)c1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(c1cc(=O)oc2c1ccc(c2OC)OC)CC(=O)c1ccccc1
• InChI: InChI=1S/C23H22O7/c1-4-29-23(26)17(12-18(24)14-8-6-5-7-9-14)16-13-20(25)30-21-15(16)10-11-19(27-2)22(21)28-3/h5-11,13,17H,4,12H2,1-3H3
• InChIKey: PWVGZKQNTGZRPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(7,8-dimethoxy-2-oxo-2H-chromen-4-yl)-4-oxo-4-phenylbutanoate
• IUPAC传统名: ethyl 2-(7,8-dimethoxy-2-oxochromen-4-yl)-4-oxo-4-phenylbutanoate

登记号

• PubChem SID: 164276364
• PubChem CID: 17572259

理论计算性质

• Acid pKa: 12.813606
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8159928
• LogD (pH = 7.4): 2.8159912
• Log P: 2.8159928
• 摩尔折射率: 109.1991 cm^3
• 极化性: 42.22843 Å^3
• 极化表面积: 88.13 Å^2
• 可自由旋转的化学键: 9
• 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