1,3-dimethyl-6-[4-(methylsulfanyl)phenyl]-4-oxo-4H-cyclohepta[c]furan-8-yl benzoate

• ChemBase编号: 216618
• 分子式: C25H20O4S
• 平均质量: 416.4889
• 单一同位素质量: 416.10823012
• SMILES: c12c(c(oc2C)C)c(=O)cc(cc1OC(=O)c1ccccc1)c1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)c1cc(=O)c2c(c(c1)OC(=O)c1ccccc1)c(oc2C)C
• InChI: InChI=1S/C25H20O4S/c1-15-23-21(26)13-19(17-9-11-20(30-3)12-10-17)14-22(24(23)16(2)28-15)29-25(27)18-7-5-4-6-8-18/h4-14H,1-3H3
• InChIKey: LEMZFEXWOBGGKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-6-[4-(methylsulfanyl)phenyl]-4-oxo-4H-cyclohepta[c]furan-8-yl benzoate
• IUPAC传统名: 1,3-dimethyl-6-[4-(methylsulfanyl)phenyl]-8-oxocyclohepta[c]furan-4-yl benzoate

登记号

• PubChem SID: 164272528
• PubChem CID: 8016225

理论计算性质

• Acid pKa: 15.296785
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.339233
• LogD (pH = 7.4): 5.339233
• Log P: 5.339233
• 摩尔折射率: 122.8006 cm^3
• 极化性: 45.562584 Å^3
• 极化表面积: 56.51 Å^2
• 可自由旋转的化学键: 5
• 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