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

• ChemBase编号: 181024
• 分子式: C25H24O6
• 平均质量: 420.45446
• 单一同位素质量: 420.15728849
• SMILES: c1(c(=O)c2c(oc1C)cc(cc2)OCCCC)c1cc2cc(oc2cc1)C(=O)OCC
• Canonical SMILES: CCCCOc1ccc2c(c1)oc(c(c2=O)c1ccc2c(c1)cc(o2)C(=O)OCC)C
• InChI: InChI=1S/C25H24O6/c1-4-6-11-29-18-8-9-19-21(14-18)30-15(3)23(24(19)26)16-7-10-20-17(12-16)13-22(31-20)25(27)28-5-2/h7-10,12-14H,4-6,11H2,1-3H3
• InChIKey: DSTLOOPMCMLNMX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164236934
• PubChem CID: 1747839

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.1452785
• LogD (pH = 7.4): 5.1452785
• Log P: 5.1452785
• 摩尔折射率: 117.3886 cm^3
• 极化性: 45.800034 Å^3
• 极化表面积: 74.97 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds