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

• ChemBase编号: 193547
• 分子式: C29H26O5
• 平均质量: 454.51374
• 单一同位素质量: 454.17802393
• SMILES: c1(c(=O)c2c(oc1C)cc(c(c2)CC)OCc1ccc(C=C)cc1)c1cc2c(OCCO2)cc1
• Canonical SMILES: C=Cc1ccc(cc1)COc1cc2oc(C)c(c(=O)c2cc1CC)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C29H26O5/c1-4-19-6-8-20(9-7-19)17-33-25-16-26-23(14-21(25)5-2)29(30)28(18(3)34-26)22-10-11-24-27(15-22)32-13-12-31-24/h4,6-11,14-16H,1,5,12-13,17H2,2-3H3
• InChIKey: XBILSJIEGUKARG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164249457
• PubChem CID: 1796204

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 6.3142676
• LogD (pH = 7.4): 6.3142676
• Log P: 6.3142676
• 摩尔折射率: 132.921 cm^3
• 极化性: 50.645824 Å^3
• 极化表面积: 53.99 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds