3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-2,8-dimethyl-4H-chromen-4-one

• ChemBase编号: 184481
• 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)c(c(cc2)O)C)c1cc2c(OCCO2)cc1
• Canonical SMILES: Cc1oc2c(C)c(O)ccc2c(=O)c1c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C19H16O5/c1-10-14(20)5-4-13-18(21)17(11(2)24-19(10)13)12-3-6-15-16(9-12)23-8-7-22-15/h3-6,9,20H,7-8H2,1-2H3
• InChIKey: INFPCDUSXYSBCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-2,8-dimethyl-4H-chromen-4-one
• IUPAC传统名: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-2,8-dimethylchromen-4-one

登记号

• PubChem SID: 164240391
• PubChem CID: 5420886

理论计算性质

• Acid pKa: 6.909528
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.246146
• LogD (pH = 7.4): 2.659143
• Log P: 3.2626297
• 摩尔折射率: 89.5388 cm^3
• 极化性: 33.79646 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: Rare Derivatives of Natural Compounds