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

• ChemBase编号: 199237
• 分子式: C25H22O5
• 平均质量: 402.43918
• 单一同位素质量: 402.1467238
• SMILES: c1(c(=O)c2c(oc1)cc(OCc1c(ccc(c1)C)C)cc2)Oc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1Oc1coc2c(c1=O)ccc(c2)OCc1cc(C)ccc1C
• InChI: InChI=1S/C25H22O5/c1-16-8-9-17(2)18(12-16)14-28-19-10-11-20-23(13-19)29-15-24(25(20)26)30-22-7-5-4-6-21(22)27-3/h4-13,15H,14H2,1-3H3
• InChIKey: HWEJHWFUYHHGEI-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164255147
• PubChem CID: 1754726

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.6624823
• LogD (pH = 7.4): 5.6624823
• Log P: 5.6624823
• 摩尔折射率: 115.1368 cm^3
• 极化性: 44.027462 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