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

• ChemBase编号: 216178
• 分子式: C26H22O5S
• 平均质量: 446.51488
• 单一同位素质量: 446.1187948
• SMILES: c12c(c(oc2C)C)c(=O)cc(cc1OC(=O)c1ccc(cc1)OC)c1ccc(SC)cc1
• Canonical SMILES: COc1ccc(cc1)C(=O)Oc1cc(cc(=O)c2c1c(C)oc2C)c1ccc(cc1)SC
• InChI: InChI=1S/C26H22O5S/c1-15-24-22(27)13-19(17-7-11-21(32-4)12-8-17)14-23(25(24)16(2)30-15)31-26(28)18-5-9-20(29-3)10-6-18/h5-14H,1-4H3
• InChIKey: YNARPLCRSZXEPW-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 4-methoxybenzoate
• IUPAC传统名: 1,3-dimethyl-6-[4-(methylsulfanyl)phenyl]-8-oxocyclohepta[c]furan-4-yl 4-methoxybenzoate

登记号

• PubChem SID: 164272088
• PubChem CID: 16406617

理论计算性质

• Acid pKa: 15.296786
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.1815615
• LogD (pH = 7.4): 5.1815615
• Log P: 5.1815615
• 摩尔折射率: 129.2638 cm^3
• 极化性: 48.078632 Å^3
• 极化表面积: 65.74 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