1-{10-[3-(dimethylamino)propyl]-10H-phenothiazin-2-yl}ethan-1-ol

• ChemBase编号: 170582
• 分子式: C19H24N2OS
• 平均质量: 328.47166
• 单一同位素质量: 328.1609344
• SMILES: c1ccc2c(c1)Sc1c(N2CCCN(C)C)cc(cc1)C(O)C
• Canonical SMILES: CN(CCCN1c2ccccc2Sc2c1cc(cc2)C(O)C)C
• InChI: InChI=1S/C19H24N2OS/c1-14(22)15-9-10-19-17(13-15)21(12-6-11-20(2)3)16-7-4-5-8-18(16)23-19/h4-5,7-10,13-14,22H,6,11-12H2,1-3H3
• InChIKey: ZIJWCRNUEBJMSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{10-[3-(dimethylamino)propyl]-10H-phenothiazin-2-yl}ethan-1-ol
• IUPAC传统名: 1-{10-[3-(dimethylamino)propyl]phenothiazin-2-yl}ethanol
• 别名: 10-[3-(Dimethylamino)propyl]-α-methyl-10H-phenothiazine-2-methanol; 2-(1-Hydroxyethyl) Promazine

登记号

• CAS号: 73644-43-6
• PubChem SID: 164226492
• PubChem CID: 525233

理论计算性质

• Acid pKa: 14.802529
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.29285675
• LogD (pH = 7.4): 1.7848216
• Log P: 3.580181
• 摩尔折射率: 100.1862 cm^3
• 极化性: 38.421288 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - H942295

A metabolite of Acepromazine (A130900).

参考文献

• Cossum, P., et al.: Drug Dispos., 9, 321 (1988)
• Stowell, L., et al.: J. Anal. Toxicol., 22, 166 (1988)