10-[3-(dimethylamino)-2-methylpropyl]-2-methoxy-10H-5λ4,10-phenothiazin-5-one

• ChemBase编号: 172869
• 分子式: C19H24N2O2S
• 平均质量: 344.47106
• 单一同位素质量: 344.15584902
• SMILES: c1ccc2c(c1)N(c1c(S2=O)ccc(c1)OC)CC(CN(C)C)C
• Canonical SMILES: COc1ccc2c(c1)N(CC(CN(C)C)C)c1c(S2=O)cccc1
• InChI: InChI=1S/C19H24N2O2S/c1-14(12-20(2)3)13-21-16-7-5-6-8-18(16)24(22)19-10-9-15(23-4)11-17(19)21/h5-11,14H,12-13H2,1-4H3
• InChIKey: CUJAZGOWDHBZEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 10-[3-(dimethylamino)-2-methylpropyl]-2-methoxy-10H-5λ^4,10-phenothiazin-5-one
• IUPAC传统名: 10-[3-(dimethylamino)-2-methylpropyl]-2-methoxy-5λ^4,10-phenothiazin-5-one
• 别名: 2-Methoxy-N,N,β-trimethyl-10H-phenothiazine-10-propanamine 5-Oxide; rac Methotrimeprazine Sulfoxide

登记号

• CAS号: 7606-29-3
• PubChem SID: 164228779
• PubChem CID: 165566

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.33190122
• LogD (pH = 7.4): 1.2525218
• Log P: 2.878466
• 摩尔折射率: 101.2028 cm^3
• 极化性: 39.188023 Å^3
• 极化表面积: 32.78 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 - M260790

A metabolite of Methotrimeprazine (M260785).

参考文献

• Haddad, P., et al.: Drugs, 62, 1649 (2002)
• Chiu, P., et al.: J. Pharmacol. Sci., 95, 311 (2002)
• Dubin, A., et al.: J. Biomol. Screen, 10, 168 (2002)