(2R)-2-(4-fluoro-3-methylbenzenesulfonamido)-N-hydroxy-2-(oxan-4-yl)acetamide

• ChemBase编号: 4941
• 分子式: C14H19FN2O5S
• 平均质量: 346.3744632
• 单一同位素质量: 346.09987094
• SMILES: c1(cc(c(cc1)F)C)S(=O)(=O)N[C@@H](C(=O)NO)C1CCOCC1
• Canonical SMILES: ONC(=O)[C@@H](C1CCOCC1)NS(=O)(=O)c1ccc(c(c1)C)F
• InChI: InChI=1S/C14H19FN2O5S/c1-9-8-11(2-3-12(9)15)23(20,21)17-13(14(18)16-19)10-4-6-22-7-5-10/h2-3,8,10,13,17,19H,4-7H2,1H3,(H,16,18)/t13-/m1/s1
• InChIKey: LUCFRFDOOYLALP-CYBMUJFWSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-(4-fluoro-3-methylbenzenesulfonamido)-N-hydroxy-2-(oxan-4-yl)acetamide
• IUPAC传统名: (2R)-2-(4-fluoro-3-methylbenzenesulfonamido)-N-hydroxy-2-(oxan-4-yl)acetamide
• 别名: (2R)-2-{[(4-FLUORO-3-METHYLPHENYL)SULFONYL]AMINO}-N-HYDROXY-2-TETRAHYDRO-2H-PYRAN-4-YLACETAMIDE

登记号

• PubChem SID: 160968373; 99443761
• PubChem CID: 4369384

理论计算性质

JChem

• Acid pKa: 8.675498
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.7603922
• LogD (pH = 7.4): 0.73846895
• Log P: 0.76067805
• 摩尔折射率: 81.0804 cm^3
• 极化性: 31.927246 Å^3
• 极化表面积: 104.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 0.12
• LOG S: -2.48
• 溶解度: 1.16e+00 g/l

详细说明

DrugBank - DB07290

Drug information: experimental