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

• ChemBase编号: 183430
• 分子式: C20H18O5
• 平均质量: 338.35392
• 单一同位素质量: 338.11542368
• SMILES: c1(c(=O)c2c(oc1C)cc(c(c2)CC)O)c1cc2c(OCCO2)cc1
• Canonical SMILES: CCc1cc2c(cc1O)oc(c(c2=O)c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C20H18O5/c1-3-12-8-14-17(10-15(12)21)25-11(2)19(20(14)22)13-4-5-16-18(9-13)24-7-6-23-16/h4-5,8-10,21H,3,6-7H2,1-2H3
• InChIKey: LMITXBAIZCENSG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164239340
• PubChem CID: 5399648

理论计算性质

• Acid pKa: 6.727204
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.6823657
• LogD (pH = 7.4): 2.9641879
• Log P: 3.7071984
• 摩尔折射率: 94.1398 cm^3
• 极化性: 35.632076 Å^3
• 极化表面积: 64.99 Å^2
• 可自由旋转的化学键: 2
• 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