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

• ChemBase编号: 199750
• 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)Oc1c(OC)cccc1
• Canonical SMILES: COc1cccc(c1)COc1ccc2c(c1)oc(c(c2=O)Oc1ccccc1OC)C
• InChI: InChI=1S/C25H22O6/c1-16-25(31-22-10-5-4-9-21(22)28-3)24(26)20-12-11-19(14-23(20)30-16)29-15-17-7-6-8-18(13-17)27-2/h4-14H,15H2,1-3H3
• InChIKey: NZHBKLYEYLHJQS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164255660
• PubChem CID: 1756098

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: 44.859226 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