3-(3,4-dimethoxyphenyl)-7-hydroxy-2-methyl-4H-chromen-4-one

• ChemBase编号: 113486
• 分子式: C18H16O5
• 平均质量: 312.31664
• 单一同位素质量: 312.09977361
• SMILES: c1(c(=O)c2c(oc1C)cc(cc2)O)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1c(C)oc2c(c1=O)ccc(c2)O
• InChI: InChI=1S/C18H16O5/c1-10-17(11-4-7-14(21-2)16(8-11)22-3)18(20)13-6-5-12(19)9-15(13)23-10/h4-9,19H,1-3H3
• InChIKey: OUQFTNLPUKDFDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-dimethoxyphenyl)-7-hydroxy-2-methyl-4H-chromen-4-one
• IUPAC传统名: 3-(3,4-dimethoxyphenyl)-7-hydroxy-2-methylchromen-4-one
• 别名: 3-(3,4-Dimethoxy-phenyl)-7-hydroxy-2-methyl-chromen-4-one

登记号

• CAS号: 54528-39-1
• MDL号: MFCD03266962
• PubChem SID: 162098006
• PubChem CID: 5408545

理论计算性质

• Acid pKa: 6.469356
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.876788
• LogD (pH = 7.4): 1.9669441
• Log P: 2.9207332
• 摩尔折射率: 86.4666 cm^3
• 极化性: 32.755814 Å^3
• 极化表面积: 64.99 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 分配系数: 2.92274

产品相关信息

• 纯度: 95+%
• 分类: Derivatives & analogs of Natural Compounds