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

• ChemBase编号: 184106
• 分子式: C18H14O5
• 平均质量: 310.30076
• 单一同位素质量: 310.08412355
• SMILES: c1(c(=O)c2c(oc1C)cc(cc2)O)c1cc2c(OCCO2)cc1
• Canonical SMILES: Oc1ccc2c(c1)oc(c(c2=O)c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C18H14O5/c1-10-17(11-2-5-14-16(8-11)22-7-6-21-14)18(20)13-4-3-12(19)9-15(13)23-10/h2-5,8-9,19H,6-7H2,1H3
• InChIKey: SHLNEMDFBUCZMY-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-methyl-4H-chromen-4-one
• IUPAC传统名: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-2-methylchromen-4-one

登记号

• PubChem SID: 164240016
• PubChem CID: 5399092

理论计算性质

• Acid pKa: 6.4693522
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7052627
• LogD (pH = 7.4): 1.7954158
• Log P: 2.7492082
• 摩尔折射率: 84.4976 cm^3
• 极化性: 32.032913 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