ethyl 3-(3,4-dimethoxyphenyl)-7-(3-nitrobenzoyloxy)-4-oxo-4H-chromene-2-carboxylate

• ChemBase编号: 193647
• 分子式: C27H21NO10
• 平均质量: 519.45634
• 单一同位素质量: 519.11654588
• SMILES: c1(c(oc2c(c1=O)ccc(c2)OC(=O)c1cc([N+](=O)[O-])ccc1)C(=O)OCC)c1cc(c(cc1)OC)OC
• Canonical SMILES: CCOC(=O)c1oc2cc(ccc2c(=O)c1c1ccc(c(c1)OC)OC)OC(=O)c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C27H21NO10/c1-4-36-27(31)25-23(15-8-11-20(34-2)22(13-15)35-3)24(29)19-10-9-18(14-21(19)38-25)37-26(30)16-6-5-7-17(12-16)28(32)33/h5-14H,4H2,1-3H3
• InChIKey: FYLWKMGQVPJIOR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164249557
• PubChem CID: 1535440

理论计算性质

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 4.987307
• LogD (pH = 7.4): 4.987307
• Log P: 4.987307
• 摩尔折射率: 134.6172 cm^3
• 极化性: 50.715427 Å^3
• 极化表面积: 143.18 Å^2
• 可自由旋转的化学键: 10
• 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