ethyl 5-methoxy-3-methyl-4-oxo-4H-chromene-2-carboxylate

• ChemBase编号: 192449
• 分子式: C14H14O5
• 平均质量: 262.25796
• 单一同位素质量: 262.08412355
• SMILES: c1(c(oc2c(c1=O)c(OC)ccc2)C(=O)OCC)C
• Canonical SMILES: CCOC(=O)c1oc2cccc(c2c(=O)c1C)OC
• InChI: InChI=1S/C14H14O5/c1-4-18-14(16)13-8(2)12(15)11-9(17-3)6-5-7-10(11)19-13/h5-7H,4H2,1-3H3
• InChIKey: DQNFAKYSRQBYRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-methoxy-3-methyl-4-oxo-4H-chromene-2-carboxylate
• IUPAC传统名: ethyl 5-methoxy-3-methyl-4-oxochromene-2-carboxylate

登记号

• PubChem SID: 164248359
• PubChem CID: 906201

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2710216
• LogD (pH = 7.4): 2.2710216
• Log P: 2.2710216
• 摩尔折射率: 68.9314 cm^3
• 极化性: 26.301281 Å^3
• 极化表面积: 61.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds