ethyl 3-(2-methoxyphenyl)-7-(2-methylbenzoyloxy)-4-oxo-4H-chromene-2-carboxylate

• ChemBase编号: 193628
• 分子式: C27H22O7
• 平均质量: 458.45938
• 单一同位素质量: 458.13655304
• SMILES: c1(c(oc2c(c1=O)ccc(c2)OC(=O)c1c(C)cccc1)C(=O)OCC)c1c(OC)cccc1
• Canonical SMILES: CCOC(=O)c1oc2cc(ccc2c(=O)c1c1ccccc1OC)OC(=O)c1ccccc1C
• InChI: InChI=1S/C27H22O7/c1-4-32-27(30)25-23(19-11-7-8-12-21(19)31-3)24(28)20-14-13-17(15-22(20)34-25)33-26(29)18-10-6-5-9-16(18)2/h5-15H,4H2,1-3H3
• InChIKey: RFHIEIVYYFOEPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-(2-methoxyphenyl)-7-(2-methylbenzoyloxy)-4-oxo-4H-chromene-2-carboxylate
• IUPAC传统名: ethyl 3-(2-methoxyphenyl)-7-(2-methylbenzoyloxy)-4-oxochromene-2-carboxylate

登记号

• PubChem SID: 164249538
• PubChem CID: 1426593

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.7184157
• LogD (pH = 7.4): 5.7184157
• Log P: 5.7184157
• 摩尔折射率: 125.8705 cm^3
• 极化性: 48.00032 Å^3
• 极化表面积: 88.13 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds