ethyl 7-hydroxy-4-oxo-3-phenoxy-4H-chromene-2-carboxylate

• ChemBase编号: 182989
• 分子式: C18H14O6
• 平均质量: 326.30016
• 单一同位素质量: 326.07903817
• SMILES: c1(c(c(=O)c2c(o1)cc(cc2)O)Oc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1oc2cc(O)ccc2c(=O)c1Oc1ccccc1
• InChI: InChI=1S/C18H14O6/c1-2-22-18(21)17-16(23-12-6-4-3-5-7-12)15(20)13-9-8-11(19)10-14(13)24-17/h3-10,19H,2H2,1H3
• InChIKey: JBFQUIFYVLROBZ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164238899
• PubChem CID: 5409957

理论计算性质

• Acid pKa: 6.2826023
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2208052
• LogD (pH = 7.4): 2.1762826
• Log P: 3.2866051
• 摩尔折射率: 86.3193 cm^3
• 极化性: 32.804386 Å^3
• 极化表面积: 82.06 Å^2
• 可自由旋转的化学键: 5
• 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