4-[(4-chlorophenyl)methyl]-2-[(4S)-1-methylazepan-4-yl]-1,2-dihydrophthalazin-1-one hydrochloride

• ChemBase编号: 160947
• 分子式: C22H25Cl2N3O
• 平均质量: 418.3594
• 单一同位素质量: 417.1374678
• SMILES: c1ccc2c(c1)c(=O)n(nc2Cc1ccc(cc1)Cl)[C@@H]1CCN(CCC1)C.Cl
• Canonical SMILES: CN1CCC[C@@H](CC1)n1nc(Cc2ccc(cc2)Cl)c2c(c1=O)cccc2.Cl
• InChI: InChI=1S/C22H24ClN3O.ClH/c1-25-13-4-5-18(12-14-25)26-22(27)20-7-3-2-6-19(20)21(24-26)15-16-8-10-17(23)11-9-16;/h2-3,6-11,18H,4-5,12-15H2,1H3;1H/t18-;/m0./s1
• InChIKey: YEJAJYAHJQIWNU-FERBBOLQSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-chlorophenyl)methyl]-2-[(4S)-1-methylazepan-4-yl]-1,2-dihydrophthalazin-1-one hydrochloride
• IUPAC传统名: azelastinum hydrochloride
• 别名: (S)-4-[(4-Chlorophenyl)methyl]-2-(hexahydro-1-methyl-1H-azepin-4-yl)-1(2H)-phthalazinone Hydrochloride; (+)-Azelastine Hydrochloride; (S)-Azelastine Hydrochloride

登记号

• CAS号: 153408-27-6
• PubChem SID: 162255082
• PubChem CID: 66586339

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.90765303
• LogD (pH = 7.4): 2.554609
• Log P: 4.0412636
• 摩尔折射率: 110.5154 cm^3
• 极化性: 41.968857 Å^3
• 极化表面积: 35.91 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

• 溶解度: Methanol
• 外观: White Solid
• 熔点: 219-221°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - A808246

Orally active H1-hystamine receptor antagonist. Antihistaminic.

参考文献

• Tasaka, K., et al.: Arzneim.-Forsch., 29, 488 (1979)
• Chand, N., et al.: Int. J. Immunopharmacol., 7, 833 (1979)