2-carbamoyl-10-oxo-2-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-9-yl acetate

• ChemBase编号: 159048
• 分子式: C17H14N2O4
• 平均质量: 310.30406
• 单一同位素质量: 310.09535694
• SMILES: c12c(cccc1)N(c1c(cccc1)C(=O)C2OC(=O)C)C(=O)N
• Canonical SMILES: CC(=O)OC1c2ccccc2N(c2c(C1=O)cccc2)C(=O)N
• InChI: InChI=1S/C17H14N2O4/c1-10(20)23-16-12-7-3-5-9-14(12)19(17(18)22)13-8-4-2-6-11(13)15(16)21/h2-9,16H,1H3,(H2,18,22)
• InChIKey: ZKWJEEHQNGPADU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-carbamoyl-10-oxo-2-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-9-yl acetate
• IUPAC传统名: 2-carbamoyl-10-oxo-2-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-9-yl acetate
• 别名: (+/-)-10-(Acetyloxy)-10,11-dihydro-11-oxo-5H-dibenz[b,f]azepine-5-carboxamide; 5-Carbamoyl-10-11-dihydro-11-oxo-5H-dibenz[b,f]azepine-10-yl Acetate; 10-Acetyloxy Oxcarbazepine

登记号

• CAS号: 113952-21-9
• PubChem SID: 162253183
• PubChem CID: 13901528

理论计算性质

• Acid pKa: 9.8221245
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5441229
• LogD (pH = 7.4): 1.5425049
• Log P: 1.5441437
• 摩尔折射率: 82.0476 cm^3
• 极化性: 31.549442 Å^3
• 极化表面积: 89.7 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Acetone; Chloroform; DMSO; Methanol
• 外观: Yellow-Orange Solid

详细说明

Toronto Research Chemicals - A167650

An intermediate in the preparation of Carbamazepine metabolites.

参考文献

• Heckendorn, R., et al.: Helv. Chimica Acta, 70, 1955 (1987)