1-(10H-phenothiazin-10-yl)propan-1-one

• ChemBase编号: 176954
• 分子式: C15H13NOS
• 平均质量: 255.33482
• 单一同位素质量: 255.07178504
• SMILES: c1ccc2c(c1)Sc1c(N2C(=O)CC)cccc1
• Canonical SMILES: CCC(=O)N1c2ccccc2Sc2c1cccc2
• InChI: InChI=1S/C15H13NOS/c1-2-15(17)16-11-7-3-5-9-13(11)18-14-10-6-4-8-12(14)16/h3-10H,2H2,1H3
• InChIKey: NCDUBBOHHQXHIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(10H-phenothiazin-10-yl)propan-1-one
• IUPAC传统名: 1-(phenothiazin-10-yl)propan-1-one
• 别名: 1-(10H-Phenothiazin-10-yl)-1-propanone; 10-Propionylphenothiazine; N-(1-Oxopropyl)phenothiazine; N-Propionylphenothiazine; NSC 55093; N-Propionyl Phenothiazine

登记号

• CAS号: 6622-75-9
• PubChem SID: 164232864
• PubChem CID: 81096

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.6490202
• LogD (pH = 7.4): 3.6490202
• Log P: 3.6490202
• 摩尔折射率: 75.0675 cm^3
• 极化性: 28.94825 Å^3
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Acetone
• 外观: Yellow Crystalline Solid

详细说明

Toronto Research Chemicals - P811230

A novel Phenothiazine (P318040) derivative as cholinesterase inhibitor.

参考文献

• Bartus, R., et al.: Science, 217, 408 (1982)
• Saxena, A., et al.: Biochemistry, 36, 14642 (1982)
• Doody, R., et al.: J. Clin. Psychiatry, 64, 11 (1982)
• Savini, L., et al.: J. Med. Chem., 46, 1 (1982)