ethyl 4-{8-ethoxy-1,3-dimethyl-4-oxo-2H,4H-cyclohepta[c]pyrrol-2-yl}benzoate

• ChemBase编号: 201710
• 分子式: C22H23NO4
• 平均质量: 365.42232
• 单一同位素质量: 365.16270822
• SMILES: c12c(c(n(c1C)c1ccc(C(=O)OCC)cc1)C)c(=O)cccc2OCC
• Canonical SMILES: CCOC(=O)c1ccc(cc1)n1c(C)c2c(c1C)c(=O)cccc2OCC
• InChI: InChI=1S/C22H23NO4/c1-5-26-19-9-7-8-18(24)20-14(3)23(15(4)21(19)20)17-12-10-16(11-13-17)22(25)27-6-2/h7-13H,5-6H2,1-4H3
• InChIKey: AEOPCSPQTFPYAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{8-ethoxy-1,3-dimethyl-4-oxo-2H,4H-cyclohepta[c]pyrrol-2-yl}benzoate
• IUPAC传统名: ethyl 4-{4-ethoxy-1,3-dimethyl-8-oxocyclohepta[c]pyrrol-2-yl}benzoate

登记号

• PubChem SID: 164257620
• PubChem CID: 1285739

理论计算性质

• Acid pKa: 16.09821
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4461
• LogD (pH = 7.4): 2.4461
• Log P: 2.4461
• 摩尔折射率: 119.3554 cm^3
• 极化性: 40.59119 Å^3
• 极化表面积: 57.53 Å^2
• 可自由旋转的化学键: 6
• 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