6-(4-methoxyphenyl)-1,3-dimethyl-4-oxo-4H-cyclohepta[c]furan-8-yl 2-methylbenzoate

• ChemBase编号: 200521
• 分子式: C26H22O5
• 平均质量: 414.44988
• 单一同位素质量: 414.1467238
• SMILES: c12c(c(oc2C)C)c(=O)cc(cc1OC(=O)c1c(C)cccc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)c2c(c(c1)OC(=O)c1ccccc1C)c(oc2C)C
• InChI: InChI=1S/C26H22O5/c1-15-7-5-6-8-21(15)26(28)31-23-14-19(18-9-11-20(29-4)12-10-18)13-22(27)24-16(2)30-17(3)25(23)24/h5-14H,1-4H3
• InChIKey: AEHCZCUOOZEWIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-methoxyphenyl)-1,3-dimethyl-4-oxo-4H-cyclohepta[c]furan-8-yl 2-methylbenzoate
• IUPAC传统名: 6-(4-methoxyphenyl)-1,3-dimethyl-8-oxocyclohepta[c]furan-4-yl 2-methylbenzoate

登记号

• PubChem SID: 164256431
• PubChem CID: 1758093

理论计算性质

• Acid pKa: 15.479165
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.066766
• LogD (pH = 7.4): 5.066766
• Log P: 5.066766
• 摩尔折射率: 121.5461 cm^3
• 极化性: 44.96001 Å^3
• 极化表面积: 65.74 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