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

• ChemBase编号: 189535
• 分子式: C22H22O7
• 平均质量: 398.40588
• 单一同位素质量: 398.13655304
• SMILES: c1(c(=O)c2c(oc1)cc(OCC(=O)OCCOCC)cc2)Oc1cc(ccc1)C
• Canonical SMILES: CCOCCOC(=O)COc1ccc2c(c1)occ(c2=O)Oc1cccc(c1)C
• InChI: InChI=1S/C22H22O7/c1-3-25-9-10-26-21(23)14-27-16-7-8-18-19(12-16)28-13-20(22(18)24)29-17-6-4-5-15(2)11-17/h4-8,11-13H,3,9-10,14H2,1-2H3
• InChIKey: PSMYWICVLIUEGS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164245445
• PubChem CID: 1562096

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.5159686
• LogD (pH = 7.4): 3.5159686
• Log P: 3.5159686
• 摩尔折射率: 105.6656 cm^3
• 极化性: 40.857544 Å^3
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 10
• 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