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

• ChemBase编号: 183977
• 分子式: C17H11FO5
• 平均质量: 314.2646432
• 单一同位素质量: 314.05905167
• SMILES: c1(c(c(=O)c2c(o1)ccc(c2)F)O)c1cc2c(OCCO2)cc1
• Canonical SMILES: Fc1ccc2c(c1)c(=O)c(c(o2)c1ccc2c(c1)OCCO2)O
• InChI: InChI=1S/C17H11FO5/c18-10-2-4-12-11(8-10)15(19)16(20)17(23-12)9-1-3-13-14(7-9)22-6-5-21-13/h1-4,7-8,20H,5-6H2
• InChIKey: IIQAXQUPKQVMME-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164239887
• PubChem CID: 928520

理论计算性质

• Acid pKa: 8.593437
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3760452
• LogD (pH = 7.4): 2.3494387
• Log P: 2.3763952
• 摩尔折射率: 80.1124 cm^3
• 极化性: 29.93367 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