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

• ChemBase编号: 193652
• 分子式: C26H19NO9
• 平均质量: 489.43036
• 单一同位素质量: 489.10598119
• SMILES: c1(c(c(=O)c2c(o1)cc(OC(=O)c1cc([N+](=O)[O-])ccc1)cc2)c1ccc(cc1)OC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1oc2cc(ccc2c(=O)c1c1ccc(cc1)OC)OC(=O)c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C26H19NO9/c1-3-34-26(30)24-22(15-7-9-18(33-2)10-8-15)23(28)20-12-11-19(14-21(20)36-24)35-25(29)16-5-4-6-17(13-16)27(31)32/h4-14H,3H2,1-2H3
• InChIKey: CTYJOVGGEWFFHA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164249562
• PubChem CID: 1535441

理论计算性质

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 5.1449785
• LogD (pH = 7.4): 5.1449785
• Log P: 5.1449785
• 摩尔折射率: 128.154 cm^3
• 极化性: 48.16757 Å^3
• 极化表面积: 133.95 Å^2
• 可自由旋转的化学键: 9
• 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