2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxy-6,7-dimethyl-4H-chromen-4-one

• ChemBase编号: 184116
• 分子式: C19H16O5
• 平均质量: 324.32734
• 单一同位素质量: 324.09977361
• SMILES: c1(c(c(=O)c2c(o1)cc(c(c2)C)C)O)c1cc2c(OCCO2)cc1
• Canonical SMILES: Cc1cc2c(cc1C)oc(c(c2=O)O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C19H16O5/c1-10-7-13-15(8-11(10)2)24-19(18(21)17(13)20)12-3-4-14-16(9-12)23-6-5-22-14/h3-4,7-9,21H,5-6H2,1-2H3
• InChIKey: PGWGPYWVEYUYFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxy-6,7-dimethyl-4H-chromen-4-one
• IUPAC传统名: 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxy-6,7-dimethylchromen-4-one

登记号

• PubChem SID: 164240026
• PubChem CID: 928573

理论计算性质

• Acid pKa: 9.218731
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.260453
• LogD (pH = 7.4): 3.253995
• Log P: 3.260536
• 摩尔折射率: 89.9784 cm^3
• 极化性: 33.72797 Å^3
• 极化表面积: 64.99 Å^2
• 可自由旋转的化学键: 1
• 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