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

• ChemBase编号: 184461
• 分子式: C19H15BrO6
• 平均质量: 419.2228
• 单一同位素质量: 418.0052002
• SMILES: c1(c(c(=O)c2c(o1)ccc(c2)OCC)O)c1c2c(cc(c1)Br)COCO2
• Canonical SMILES: CCOc1ccc2c(c1)c(=O)c(c(o2)c1cc(Br)cc2c1OCOC2)O
• InChI: InChI=1S/C19H15BrO6/c1-2-24-12-3-4-15-13(7-12)16(21)17(22)19(26-15)14-6-11(20)5-10-8-23-9-25-18(10)14/h3-7,22H,2,8-9H2,1H3
• InChIKey: TZDABJGUPMTUCY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164240371
• PubChem CID: 984031

理论计算性质

• Acid pKa: 8.425097
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.344616
• LogD (pH = 7.4): 3.3059735
• Log P: 3.3451316
• 摩尔折射率: 98.644 cm^3
• 极化性: 37.44854 Å^3
• 极化表面积: 74.22 Å^2
• 可自由旋转的化学键: 3
• 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