ethyl 2-{4-[(7-hydroxy-4-oxo-4H-chromen-3-yl)oxy]phenoxy}propanoate

• ChemBase编号: 183761
• 分子式: C20H18O7
• 平均质量: 370.35272
• 单一同位素质量: 370.10525292
• SMILES: c1(c(=O)c2c(oc1)cc(cc2)O)Oc1ccc(OC(C(=O)OCC)C)cc1
• Canonical SMILES: CCOC(=O)C(Oc1ccc(cc1)Oc1coc2c(c1=O)ccc(c2)O)C
• InChI: InChI=1S/C20H18O7/c1-3-24-20(23)12(2)26-14-5-7-15(8-6-14)27-18-11-25-17-10-13(21)4-9-16(17)19(18)22/h4-12,21H,3H2,1-2H3
• InChIKey: OFHJBEYLFNWJLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{4-[(7-hydroxy-4-oxo-4H-chromen-3-yl)oxy]phenoxy}propanoate
• IUPAC传统名: ethyl 2-{4-[(7-hydroxy-4-oxochromen-3-yl)oxy]phenoxy}propanoate

登记号

• PubChem SID: 164239671
• PubChem CID: 5910067

理论计算性质

• Acid pKa: 6.3330708
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.2556615
• LogD (pH = 7.4): 2.246705
• Log P: 3.3147216
• 摩尔折射率: 96.0557 cm^3
• 极化性: 37.17845 Å^3
• 极化表面积: 91.29 Å^2
• 可自由旋转的化学键: 7
• 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