methyl 5-[4-(6-methoxy-2-oxo-2H-chromen-3-yl)phenoxymethyl]furan-2-carboxylate

• ChemBase编号: 225794
• 分子式: C23H18O7
• 平均质量: 406.38482
• 单一同位素质量: 406.10525292
• SMILES: c1(c(=O)oc2c(c1)cc(cc2)OC)c1ccc(OCc2oc(C(=O)OC)cc2)cc1
• Canonical SMILES: COc1ccc2c(c1)cc(c(=O)o2)c1ccc(cc1)OCc1ccc(o1)C(=O)OC
• InChI: InChI=1S/C23H18O7/c1-26-17-7-9-20-15(11-17)12-19(22(24)30-20)14-3-5-16(6-4-14)28-13-18-8-10-21(29-18)23(25)27-2/h3-12H,13H2,1-2H3
• InChIKey: VBONQQSPRCGCQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[4-(6-methoxy-2-oxo-2H-chromen-3-yl)phenoxymethyl]furan-2-carboxylate
• IUPAC传统名: methyl 5-[4-(6-methoxy-2-oxochromen-3-yl)phenoxymethyl]furan-2-carboxylate

登记号

• PubChem SID: 164281704
• PubChem CID: 71753565

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8443027
• LogD (pH = 7.4): 3.8443027
• Log P: 3.8443027
• 摩尔折射率: 107.8334 cm^3
• 极化性: 41.30757 Å^3
• 极化表面积: 84.2 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