2-(azepan-4-yl)-4-[(4-chlorophenyl)methyl]-1,2-dihydrophthalazin-1-one

• ChemBase编号: 166388
• 分子式: C21H22ClN3O
• 平均质量: 367.87188
• 单一同位素质量: 367.14514002
• SMILES: c1ccc2c(c1)c(=O)n(nc2Cc1ccc(cc1)Cl)C1CCNCCC1
• Canonical SMILES: Clc1ccc(cc1)Cc1nn(C2CCNCCC2)c(=O)c2c1cccc2
• InChI: InChI=1S/C21H22ClN3O/c22-16-9-7-15(8-10-16)14-20-18-5-1-2-6-19(18)21(26)25(24-20)17-4-3-12-23-13-11-17/h1-2,5-10,17,23H,3-4,11-14H2
• InChIKey: WRYCMIFVXDQIKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(azepan-4-yl)-4-[(4-chlorophenyl)methyl]-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 2-(azepan-4-yl)-4-[(4-chlorophenyl)methyl]phthalazin-1-one
• 别名: 4-[(4-Chlorophenyl)methyl]-2-(hexahydro-1H-azepin-4-yl)-1(2H)-phthalazinone; Demethylazelastine; N-Desmethyl Azelastine

登记号

• CAS号: 47491-38-3
• PubChem SID: 162260521
• PubChem CID: 162558

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.4263776
• LogD (pH = 7.4): 0.8759764
• Log P: 3.6582155
• 摩尔折射率: 105.2207 cm^3
• 极化性: 40.126892 Å^3
• 极化表面积: 44.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Pale Yellow Solid

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - D290950

The main phase I metabolites of Azelastine.

参考文献

• Adusumalli, V., et al.: Drug Metab. Dispos, 20, 530 (1992)
• Mano, N., et al.: J. Pharm. Biomed. Anal., 12, 557 (1992)
• Baldwin, S., et al.: Xenobiotica, 25, 261 (1992)
• Kobayashi, K., et al.: J. Pharmacol. Exp. Ther., 280, 927 (1992)