8-methoxy-4-methyl-3-[(3-oxobutan-2-yl)oxy]-6H-benzo[c]chromen-6-one

• ChemBase编号: 191725
• 分子式: C19H18O5
• 平均质量: 326.34322
• 单一同位素质量: 326.11542368
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OC(C(=O)C)C)ccc(c3)OC
• Canonical SMILES: COc1ccc2c(c1)c(=O)oc1c2ccc(c1C)OC(C(=O)C)C
• InChI: InChI=1S/C19H18O5/c1-10-17(23-12(3)11(2)20)8-7-15-14-6-5-13(22-4)9-16(14)19(21)24-18(10)15/h5-9,12H,1-4H3
• InChIKey: HAGNRTFEFLGJNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-4-methyl-3-[(3-oxobutan-2-yl)oxy]-6H-benzo[c]chromen-6-one
• IUPAC传统名: 8-methoxy-4-methyl-3-[(3-oxobutan-2-yl)oxy]benzo[c]chromen-6-one

登记号

• PubChem SID: 164247635
• PubChem CID: 3608783

理论计算性质

• Acid pKa: 18.155478
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4997795
• LogD (pH = 7.4): 3.4997795
• Log P: 3.4997795
• 摩尔折射率: 89.0363 cm^3
• 极化性: 35.49903 Å^3
• 极化表面积: 61.83 Å^2
• 可自由旋转的化学键: 4
• 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