3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-4-oxo-4H-chromen-7-yl furan-2-carboxylate

• ChemBase编号: 196804
• 分子式: C24H18O7
• 平均质量: 418.39552
• 单一同位素质量: 418.10525292
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)c1occc1)c(c2)CC)c1cc2c(OCCO2)cc1
• Canonical SMILES: CCc1cc2c(cc1OC(=O)c1ccco1)occ(c2=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C24H18O7/c1-2-14-10-16-21(12-20(14)31-24(26)19-4-3-7-27-19)30-13-17(23(16)25)15-5-6-18-22(11-15)29-9-8-28-18/h3-7,10-13H,2,8-9H2,1H3
• InChIKey: NKZFKULZHOEHDW-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-4-oxo-4H-chromen-7-yl furan-2-carboxylate
• IUPAC传统名: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-4-oxochromen-7-yl furan-2-carboxylate

登记号

• PubChem SID: 164252714
• PubChem CID: 1305812

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.530373
• LogD (pH = 7.4): 4.530373
• Log P: 4.530373
• 摩尔折射率: 110.5336 cm^3
• 极化性: 42.246723 Å^3
• 极化表面积: 84.2 Å^2
• 可自由旋转的化学键: 5
• 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