4-fluoro-3-{3-methyl-5-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-1H-1,2,4-triazol-1-yl}benzene-1-sulfonamide

• ChemBase编号: 711529
• 分子式: C13H14FN5O4S
• 平均质量: 355.3447632
• 单一同位素质量: 355.07505317
• SMILES: n1(c(nc(n1)C)CN1C(=O)OCC1)c1cc(S(=O)(=O)N)ccc1F
• Canonical SMILES: O=C1OCCN1Cc1nc(nn1c1cc(ccc1F)S(=O)(=O)N)C
• InChI: InChI=1S/C13H14FN5O4S/c1-8-16-12(7-18-4-5-23-13(18)20)19(17-8)11-6-9(24(15,21)22)2-3-10(11)14/h2-3,6H,4-5,7H2,1H3,(H2,15,21,22)
• InChIKey: OIIPARGQMUTNFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-3-{3-methyl-5-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-1H-1,2,4-triazol-1-yl}benzene-1-sulfonamide
• IUPAC传统名: 4-fluoro-3-{3-methyl-5-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-1,2,4-triazol-1-yl}benzenesulfonamide
• 别名: 4-fluoro-3-{3-methyl-5-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-1H-1,2,4-triazol-1-yl}benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.748711
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.49926633
• LogD (pH = 7.4): 0.4975297
• Log P: 0.49930367
• 摩尔折射率: 82.388 cm^3
• 极化性: 32.006626 Å^3
• 极化表面积: 120.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.04
• LOG S: -3.07
• 极化表面积: 120.41 Å^2
• 可自由旋转的化学键: 4