3-[4-(methoxycarbonyl)phenoxy]-2-methyl-4-oxo-4H-chromen-7-yl furan-2-carboxylate

• ChemBase编号: 201966
• 分子式: C23H16O8
• 平均质量: 420.36834
• 单一同位素质量: 420.08451747
• SMILES: c1(c(=O)c2c(oc1C)cc(OC(=O)c1occc1)cc2)Oc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)Oc1c(C)oc2c(c1=O)ccc(c2)OC(=O)c1ccco1
• InChI: InChI=1S/C23H16O8/c1-13-21(30-15-7-5-14(6-8-15)22(25)27-2)20(24)17-10-9-16(12-19(17)29-13)31-23(26)18-4-3-11-28-18/h3-12H,1-2H3
• InChIKey: PDDBAJXMSNTPSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(methoxycarbonyl)phenoxy]-2-methyl-4-oxo-4H-chromen-7-yl furan-2-carboxylate
• IUPAC传统名: 3-[4-(methoxycarbonyl)phenoxy]-2-methyl-4-oxochromen-7-yl furan-2-carboxylate

登记号

• PubChem SID: 164257876
• PubChem CID: 1523028

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.1537404
• LogD (pH = 7.4): 4.1537404
• Log P: 4.1537404
• 摩尔折射率: 109.5536 cm^3
• 极化性: 41.239193 Å^3
• 极化表面积: 101.27 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: Derivatives & analogs of Natural Compounds