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

• ChemBase编号: 181080
• 分子式: C21H20O5
• 平均质量: 352.3805
• 单一同位素质量: 352.13107374
• SMILES: c1(c(=O)c2c(oc1C)cc(c(c2)CC)OC)c1cc2c(OCCO2)cc1
• Canonical SMILES: CCc1cc2c(cc1OC)oc(c(c2=O)c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C21H20O5/c1-4-13-9-15-18(11-17(13)23-3)26-12(2)20(21(15)22)14-5-6-16-19(10-14)25-8-7-24-16/h5-6,9-11H,4,7-8H2,1-3H3
• InChIKey: MVVQTADBWBBXKV-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-methoxy-2-methyl-4H-chromen-4-one
• IUPAC传统名: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-7-methoxy-2-methylchromen-4-one

登记号

• PubChem SID: 164236990
• PubChem CID: 1099273

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.8530924
• LogD (pH = 7.4): 3.8530924
• Log P: 3.8530924
• 摩尔折射率: 98.6221 cm^3
• 极化性: 37.54178 Å^3
• 极化表面积: 53.99 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