1-hydroxy-1-[1-(1-oxo-1λ4-benzothiophen-2-yl)ethyl]urea

• ChemBase编号: 179579
• 分子式: C11H12N2O3S
• 平均质量: 252.28958
• 单一同位素质量: 252.05686325
• SMILES: c1cccc2c1s(=O)c(c2)C(C)N(C(=O)N)O
• Canonical SMILES: NC(=O)N(C(c1cc2c(s1=O)cccc2)C)O
• InChI: InChI=1S/C11H12N2O3S/c1-7(13(15)11(12)14)10-6-8-4-2-3-5-9(8)17(10)16/h2-7,15H,1H3,(H2,12,14)
• InChIKey: KWEAXQJUQDQMNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-hydroxy-1-[1-(1-oxo-1λ^4-benzothiophen-2-yl)ethyl]urea
• IUPAC传统名: 1-hydroxy-1-[1-(1-oxo-1λ^4-benzothiophen-2-yl)ethyl]urea
• 别名: N-Hydroxy-N-[1-(1-oxidobenzo[b]thien-2-yl)ethyl]urea; Zileuton Sulfoxide

登记号

• CAS号: 1147524-83-1
• PubChem SID: 164235489
• PubChem CID: 71752998

理论计算性质

• Acid pKa: 8.923784
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.114874676
• LogD (pH = 7.4): 0.102281496
• Log P: 0.115037635
• 摩尔折射率: 67.0631 cm^3
• 极化性: 25.23493 Å^3
• 极化表面积: 83.63 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - Z420020

A metabolite of Zileuton (Z420000).

参考文献

• Sweeny, D.J., et al.: Metab. Dispos., 20, 328 (1992)