2-ethoxyethyl 2-{[3-(4-methoxyphenoxy)-4-oxo-4H-chromen-7-yl]oxy}acetate

• ChemBase编号: 190775
• 分子式: C22H22O8
• 平均质量: 414.40528
• 单一同位素质量: 414.13146766
• SMILES: c1(c(=O)c2c(oc1)cc(OCC(=O)OCCOCC)cc2)Oc1ccc(cc1)OC
• Canonical SMILES: CCOCCOC(=O)COc1ccc2c(c1)occ(c2=O)Oc1ccc(cc1)OC
• InChI: InChI=1S/C22H22O8/c1-3-26-10-11-27-21(23)14-28-17-8-9-18-19(12-17)29-13-20(22(18)24)30-16-6-4-15(25-2)5-7-16/h4-9,12-13H,3,10-11,14H2,1-2H3
• InChIKey: WKBVQIDZZIXBJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxyethyl 2-{[3-(4-methoxyphenoxy)-4-oxo-4H-chromen-7-yl]oxy}acetate
• IUPAC传统名: 2-ethoxyethyl 2-{[3-(4-methoxyphenoxy)-4-oxochromen-7-yl]oxy}acetate

登记号

• PubChem SID: 164246685
• PubChem CID: 1555234

理论计算性质

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.844876
• LogD (pH = 7.4): 2.844876
• Log P: 2.844876
• 摩尔折射率: 107.0876 cm^3
• 极化性: 41.63858 Å^3
• 极化表面积: 89.52 Å^2
• 可自由旋转的化学键: 11
• 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