3-(2H-1,3-benzodioxol-5-yl)-6-ethyl-7-hydroxy-2-methyl-4H-chromen-4-one

• ChemBase编号: 184825
• 分子式: C19H16O5
• 平均质量: 324.32734
• 单一同位素质量: 324.09977361
• SMILES: c1(c(=O)c2c(oc1C)cc(c(c2)CC)O)c1cc2c(OCO2)cc1
• Canonical SMILES: CCc1cc2c(cc1O)oc(c(c2=O)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C19H16O5/c1-3-11-6-13-16(8-14(11)20)24-10(2)18(19(13)21)12-4-5-15-17(7-12)23-9-22-15/h4-8,20H,3,9H2,1-2H3
• InChIKey: FFZJNTHEDRSRDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2H-1,3-benzodioxol-5-yl)-6-ethyl-7-hydroxy-2-methyl-4H-chromen-4-one
• IUPAC传统名: 3-(2H-1,3-benzodioxol-5-yl)-6-ethyl-7-hydroxy-2-methylchromen-4-one

登记号

• PubChem SID: 164240735
• PubChem CID: 5394358

理论计算性质

• Acid pKa: 6.727186
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.7924657
• LogD (pH = 7.4): 3.0742748
• Log P: 3.8172994
• 摩尔折射率: 88.9493 cm^3
• 极化性: 33.791668 Å^3
• 极化表面积: 64.99 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds