methyl 8-hydroxy-4,4-dimethyl-6-oxo-1-azatetracyclo[8.8.0.02,7.011,16]octadeca-2(7),8,11(16),12,14-pentaene-9-carboxylate

• ChemBase编号: 190032
• 分子式: C21H23NO4
• 平均质量: 353.41162
• 单一同位素质量: 353.16270822
• SMILES: C1(=C(C2=C(N3C1c1c(CC3)cccc1)CC(CC2=O)(C)C)O)C(=O)OC
• Canonical SMILES: COC(=O)C1=C(O)C2=C(N3C1c1ccccc1CC3)CC(CC2=O)(C)C
• InChI: InChI=1S/C21H23NO4/c1-21(2)10-14-16(15(23)11-21)19(24)17(20(25)26-3)18-13-7-5-4-6-12(13)8-9-22(14)18/h4-7,18,24H,8-11H2,1-3H3
• InChIKey: IMOWSQBUFZINFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 8-hydroxy-4,4-dimethyl-6-oxo-1-azatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-2(7),8,11(16),12,14-pentaene-9-carboxylate
• IUPAC传统名: methyl 8-hydroxy-4,4-dimethyl-6-oxo-1-azatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-2(7),8,11(16),12,14-pentaene-9-carboxylate

登记号

• PubChem SID: 164245942
• PubChem CID: 54686437

理论计算性质

• Acid pKa: 4.6202865
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9394143
• LogD (pH = 7.4): 1.3269818
• Log P: 1.9340549
• 摩尔折射率: 100.5796 cm^3
• 极化性: 37.798985 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Tautomers
• 分类: Derivatives & analogs of Natural Compounds