7-[(2,5-dimethylphenyl)methoxy]-3-(3-methoxyphenoxy)-2-methyl-4H-chromen-4-one

• ChemBase编号: 201077
• 分子式: C26H24O5
• 平均质量: 416.46576
• 单一同位素质量: 416.16237387
• SMILES: c1(c(=O)c2c(oc1C)cc(OCc1c(ccc(c1)C)C)cc2)Oc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)Oc1c(C)oc2c(c1=O)ccc(c2)OCc1cc(C)ccc1C
• InChI: InChI=1S/C26H24O5/c1-16-8-9-17(2)19(12-16)15-29-21-10-11-23-24(14-21)30-18(3)26(25(23)27)31-22-7-5-6-20(13-22)28-4/h5-14H,15H2,1-4H3
• InChIKey: CNGSDNPRILIQJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2,5-dimethylphenyl)methoxy]-3-(3-methoxyphenoxy)-2-methyl-4H-chromen-4-one
• IUPAC传统名: 7-[(2,5-dimethylphenyl)methoxy]-3-(3-methoxyphenoxy)-2-methylchromen-4-one

登记号

• PubChem SID: 164256987
• PubChem CID: 1758968

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.864555
• LogD (pH = 7.4): 5.864555
• Log P: 5.864555
• 摩尔折射率: 120.9559 cm^3
• 极化性: 45.867878 Å^3
• 极化表面积: 53.99 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds