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

• ChemBase编号: 184426
• 分子式: C18H14O5
• 平均质量: 310.30076
• 单一同位素质量: 310.08412355
• SMILES: c1(c(c(=O)c2c(o1)ccc(c2)C)O)c1cc2c(OCCO2)cc1
• Canonical SMILES: Cc1ccc2c(c1)c(=O)c(c(o2)c1ccc2c(c1)OCCO2)O
• InChI: InChI=1S/C18H14O5/c1-10-2-4-13-12(8-10)16(19)17(20)18(23-13)11-3-5-14-15(9-11)22-7-6-21-14/h2-5,8-9,20H,6-7H2,1H3
• InChIKey: BEELXTYKASQKDP-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-methyl-4H-chromen-4-one
• IUPAC传统名: 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxy-6-methylchromen-4-one

登记号

• PubChem SID: 164240336
• PubChem CID: 928663

理论计算性质

• Acid pKa: 9.100872
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.747006
• LogD (pH = 7.4): 2.7385542
• Log P: 2.7471147
• 摩尔折射率: 84.9372 cm^3
• 极化性: 31.966583 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