N-hydroxy-2-[N-(2-hydroxyethyl)4-phenylbenzenesulfonamido]acetamide

• ChemBase编号: 5657
• 分子式: C16H18N2O5S
• 平均质量: 350.38952
• 单一同位素质量: 350.09364269
• SMILES: C(=O)(CN(CCO)S(=O)(=O)c1ccc(cc1)c1ccccc1)NO
• Canonical SMILES: OCCN(S(=O)(=O)c1ccc(cc1)c1ccccc1)CC(=O)NO
• InChI: InChI=1S/C16H18N2O5S/c19-11-10-18(12-16(20)17-21)24(22,23)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-9,19,21H,10-12H2,(H,17,20)
• InChIKey: QQDWEVONJRXVDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-hydroxy-2-[N-(2-hydroxyethyl)4-phenylbenzenesulfonamido]acetamide
• IUPAC传统名: N-hydroxy-2-[N-(2-hydroxyethyl)4-phenylbenzenesulfonamido]acetamide
• 别名: N~2~-(biphenyl-4-ylsulfonyl)-N-hydroxy-N~2~-(2-hydroxyethyl)glycinamide

登记号

• PubChem SID: 160969084; 99444500
• PubChem CID: 24178109

理论计算性质

JChem

• Acid pKa: 8.742817
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.65136397
• LogD (pH = 7.4): 0.6324164
• Log P: 0.65161103
• 摩尔折射率: 89.1092 cm^3
• 极化性: 36.372757 Å^3
• 极化表面积: 106.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 0.84
• LOG S: -3.68
• 溶解度: 7.27e-02 g/l

详细说明

DrugBank - DB08029

Drug information: experimental