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

• ChemBase编号: 189674
• 分子式: C19H16O7
• 平均质量: 356.32614
• 单一同位素质量: 356.08960285
• SMILES: c1(c(=O)c2c(oc1)cc(OCC(=O)OC)cc2)Oc1ccc(cc1)OC
• Canonical SMILES: COC(=O)COc1ccc2c(c1)occ(c2=O)Oc1ccc(cc1)OC
• InChI: InChI=1S/C19H16O7/c1-22-12-3-5-13(6-4-12)26-17-10-25-16-9-14(24-11-18(20)23-2)7-8-15(16)19(17)21/h3-10H,11H2,1-2H3
• InChIKey: ZWSXWFXLZMVPNL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164245584
• PubChem CID: 1184519

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.5350435
• LogD (pH = 7.4): 2.5350435
• Log P: 2.5350435
• 摩尔折射率: 91.2955 cm^3
• 极化性: 35.415775 Å^3
• 极化表面积: 80.29 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