3-(4-methoxyphenoxy)-7-[(3-methoxyphenyl)methoxy]-2-methyl-4H-chromen-4-one

• ChemBase编号: 198795
• 分子式: C25H22O6
• 平均质量: 418.43858
• 单一同位素质量: 418.14163842
• SMILES: c1(c(=O)c2c(oc1C)cc(OCc1cc(OC)ccc1)cc2)Oc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Oc1c(C)oc2c(c1=O)ccc(c2)OCc1cccc(c1)OC
• InChI: InChI=1S/C25H22O6/c1-16-25(31-19-9-7-18(27-2)8-10-19)24(26)22-12-11-21(14-23(22)30-16)29-15-17-5-4-6-20(13-17)28-3/h4-14H,15H2,1-3H3
• InChIKey: SLGQHYKUZWTSGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methoxyphenoxy)-7-[(3-methoxyphenyl)methoxy]-2-methyl-4H-chromen-4-one
• IUPAC传统名: 3-(4-methoxyphenoxy)-7-[(3-methoxyphenyl)methoxy]-2-methylchromen-4-one

登记号

• PubChem SID: 164254705
• PubChem CID: 1753539

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.680041
• LogD (pH = 7.4): 4.680041
• Log P: 4.680041
• 摩尔折射率: 117.3367 cm^3
• 极化性: 44.85674 Å^3
• 极化表面积: 63.22 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