7-[2-(2,2-dimethyloxan-4-yl)-2-oxoethoxy]-2-methyl-3-phenoxy-4H-chromen-4-one

• ChemBase编号: 184767
• 分子式: C25H26O6
• 平均质量: 422.47034
• 单一同位素质量: 422.17293855
• SMILES: c1(c(=O)c2c(oc1C)cc(OCC(=O)C1CC(OCC1)(C)C)cc2)Oc1ccccc1
• Canonical SMILES: O=C(C1CCOC(C1)(C)C)COc1ccc2c(c1)oc(c(c2=O)Oc1ccccc1)C
• InChI: InChI=1S/C25H26O6/c1-16-24(31-18-7-5-4-6-8-18)23(27)20-10-9-19(13-22(20)30-16)28-15-21(26)17-11-12-29-25(2,3)14-17/h4-10,13,17H,11-12,14-15H2,1-3H3
• InChIKey: QDMOEVMSDWGERN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[2-(2,2-dimethyloxan-4-yl)-2-oxoethoxy]-2-methyl-3-phenoxy-4H-chromen-4-one
• IUPAC传统名: 7-[2-(2,2-dimethyloxan-4-yl)-2-oxoethoxy]-2-methyl-3-phenoxychromen-4-one

登记号

• PubChem SID: 164240677
• PubChem CID: 2920916

理论计算性质

• Acid pKa: 17.063843
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.1966763
• LogD (pH = 7.4): 4.1966763
• Log P: 4.1966763
• 摩尔折射率: 117.2411 cm^3
• 极化性: 45.009205 Å^3
• 极化表面积: 71.06 Å^2
• 可自由旋转的化学键: 6
• 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