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

• ChemBase编号: 195960
• 分子式: C24H18O6S
• 平均质量: 434.46112
• 单一同位素质量: 434.0824093
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)c1sccc1)c(c2)CC)c1cc2c(OCCO2)cc1
• Canonical SMILES: CCc1cc2c(cc1OC(=O)c1cccs1)occ(c2=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C24H18O6S/c1-2-14-10-16-20(12-19(14)30-24(26)22-4-3-9-31-22)29-13-17(23(16)25)15-5-6-18-21(11-15)28-8-7-27-18/h3-6,9-13H,2,7-8H2,1H3
• InChIKey: HIMIJPBXDBKGHU-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 thiophene-2-carboxylate
• IUPAC传统名: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-4-oxochromen-7-yl thiophene-2-carboxylate

登记号

• PubChem SID: 164251870
• PubChem CID: 1301681

理论计算性质

• LogD (pH = 5.5): 5.3830075
• LogD (pH = 7.4): 5.3830075
• Log P: 5.3830075
• 摩尔折射率: 115.0326 cm^3
• 极化性: 44.040966 Å^3
• 极化表面积: 71.06 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false
• 质子受体: 5
• 质子供体: 0

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds