3-(4-methoxyphenoxy)-2-methyl-7-(2-oxo-2-phenylethoxy)-4H-chromen-4-one

• ChemBase编号: 198661
• 分子式: C25H20O6
• 平均质量: 416.4227
• 单一同位素质量: 416.12598836
• SMILES: c1(c(=O)c2c(oc1C)cc(OCC(=O)c1ccccc1)cc2)Oc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Oc1c(C)oc2c(c1=O)ccc(c2)OCC(=O)c1ccccc1
• InChI: InChI=1S/C25H20O6/c1-16-25(31-19-10-8-18(28-2)9-11-19)24(27)21-13-12-20(14-23(21)30-16)29-15-22(26)17-6-4-3-5-7-17/h3-14H,15H2,1-2H3
• InChIKey: ATOCSXHXKDHDNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methoxyphenoxy)-2-methyl-7-(2-oxo-2-phenylethoxy)-4H-chromen-4-one
• IUPAC传统名: 3-(4-methoxyphenoxy)-2-methyl-7-(2-oxo-2-phenylethoxy)chromen-4-one

登记号

• PubChem SID: 164254571
• PubChem CID: 1753106

理论计算性质

• Acid pKa: 16.670921
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.3454614
• LogD (pH = 7.4): 4.3454614
• Log P: 4.3454614
• 摩尔折射率: 116.1626 cm^3
• 极化性: 44.23807 Å^3
• 极化表面积: 71.06 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