ethyl 5-(7-hydroxy-2-methyl-4-oxo-4H-chromen-3-yl)-1-benzofuran-2-carboxylate

• ChemBase编号: 181289
• 分子式: C21H16O6
• 平均质量: 364.34814
• 单一同位素质量: 364.09468823
• SMILES: c1(c(=O)c2c(oc1C)cc(cc2)O)c1cc2cc(oc2cc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1oc2c(c1)cc(cc2)c1c(C)oc2c(c1=O)ccc(c2)O
• InChI: InChI=1S/C21H16O6/c1-3-25-21(24)18-9-13-8-12(4-7-16(13)27-18)19-11(2)26-17-10-14(22)5-6-15(17)20(19)23/h4-10,22H,3H2,1-2H3
• InChIKey: FZNGXCQXQMBDMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-(7-hydroxy-2-methyl-4-oxo-4H-chromen-3-yl)-1-benzofuran-2-carboxylate
• IUPAC传统名: ethyl 5-(7-hydroxy-2-methyl-4-oxochromen-3-yl)-1-benzofuran-2-carboxylate

登记号

• PubChem SID: 164237199
• PubChem CID: 5449390

理论计算性质

• Acid pKa: 6.4694514
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6315491
• LogD (pH = 7.4): 2.7217755
• Log P: 3.6754851
• 摩尔折射率: 99.0327 cm^3
• 极化性: 38.366787 Å^3
• 极化表面积: 85.97 Å^2
• 可自由旋转的化学键: 4
• 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