3-(tert-butylamino)-2-{[4-(morpholin-4-yl)-1,2,5-thiadiazol-3-yl]oxy}propan-1-ol

• ChemBase编号: 171992
• 分子式: C13H24N4O3S
• 平均质量: 316.41966
• 单一同位素质量: 316.15691165
• SMILES: c1(c(nsn1)OC(CNC(C)(C)C)CO)N1CCOCC1
• Canonical SMILES: OCC(Oc1nsnc1N1CCOCC1)CNC(C)(C)C
• InChI: InChI=1S/C13H24N4O3S/c1-13(2,3)14-8-10(9-18)20-12-11(15-21-16-12)17-4-6-19-7-5-17/h10,14,18H,4-9H2,1-3H3
• InChIKey: MAMSPDKEMJALRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(tert-butylamino)-2-{[4-(morpholin-4-yl)-1,2,5-thiadiazol-3-yl]oxy}propan-1-ol
• IUPAC传统名: 3-(tert-butylamino)-2-{[4-(morpholin-4-yl)-1,2,5-thiadiazol-3-yl]oxy}propan-1-ol
• 别名: 3-[(1,1-Dimethylethyl)amino]-2-[[4-(4-morpholinyl)-1,2,5-thiadiazol-3-yl]oxy]-1-propanol; Isotimolol

登记号

• CAS号: 59697-06-2
• PubChem SID: 164227902
• PubChem CID: 12296653

理论计算性质

• Acid pKa: 14.614904
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.7712911
• LogD (pH = 7.4): -0.436509
• Log P: 1.335706
• 摩尔折射率: 83.92 cm^3
• 极化性: 31.508707 Å^3
• 极化表面积: 79.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - I918000

An isomer of the antiarrhythmic, antiglaucoma agent Timolol (T443700).

参考文献

• Marini, R.D. et al.: Anal. Chim. Acta, 531, 131 (2005)