ethyl 8-(ethoxymethyl)-7-hydroxy-4-oxo-3-phenoxy-4H-chromene-2-carboxylate

• ChemBase编号: 181703
• 分子式: C21H20O7
• 平均质量: 384.3793
• 单一同位素质量: 384.12090298
• SMILES: c1(c(c(=O)c2c(o1)c(c(cc2)O)COCC)Oc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1oc2c(COCC)c(O)ccc2c(=O)c1Oc1ccccc1
• InChI: InChI=1S/C21H20O7/c1-3-25-12-15-16(22)11-10-14-17(23)19(27-13-8-6-5-7-9-13)20(28-18(14)15)21(24)26-4-2/h5-11,22H,3-4,12H2,1-2H3
• InChIKey: CTYIVPAHEANKCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 8-(ethoxymethyl)-7-hydroxy-4-oxo-3-phenoxy-4H-chromene-2-carboxylate
• IUPAC传统名: ethyl 8-(ethoxymethyl)-7-hydroxy-4-oxo-3-phenoxychromene-2-carboxylate

登记号

• PubChem SID: 164237613
• PubChem CID: 6070973

理论计算性质

• Acid pKa: 5.889659
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.3720307
• LogD (pH = 7.4): 2.0916748
• Log P: 3.5191898
• 摩尔折射率: 102.635 cm^3
• 极化性: 39.021927 Å^3
• 极化表面积: 91.29 Å^2
• 可自由旋转的化学键: 8
• 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