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

• ChemBase编号: 193590
• 分子式: C28H24O5
• 平均质量: 440.48716
• 单一同位素质量: 440.16237387
• SMILES: c1(c(=O)c2c(oc1)cc(c(c2)CC)OCc1ccc(C=C)cc1)c1cc2c(OCCO2)cc1
• Canonical SMILES: C=Cc1ccc(cc1)COc1cc2occ(c(=O)c2cc1CC)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C28H24O5/c1-3-18-5-7-19(8-6-18)16-32-25-15-26-22(13-20(25)4-2)28(29)23(17-33-26)21-9-10-24-27(14-21)31-12-11-30-24/h3,5-10,13-15,17H,1,4,11-12,16H2,2H3
• InChIKey: RGEFRPIYTNMSAZ-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-4H-chromen-4-one
• IUPAC传统名: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-[(4-ethenylphenyl)methoxy]-6-ethylchromen-4-one

登记号

• PubChem SID: 164249500
• PubChem CID: 1603774

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 6.112195
• LogD (pH = 7.4): 6.112195
• Log P: 6.112195
• 摩尔折射率: 127.1019 cm^3
• 极化性: 48.80294 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