2-fluoro-N-methyl-N-(1,2-oxazol-5-ylmethyl)-5-sulfamoylbenzamide

• ChemBase编号: 427670
• 分子式: C12H12FN3O4S
• 平均质量: 313.3047832
• 单一同位素质量: 313.0532551
• SMILES: S(=O)(=O)(c1cc(C(=O)N(Cc2oncc2)C)c(cc1)F)N
• Canonical SMILES: CN(C(=O)c1cc(ccc1F)S(=O)(=O)N)Cc1ccno1
• InChI: InChI=1S/C12H12FN3O4S/c1-16(7-8-4-5-15-20-8)12(17)10-6-9(21(14,18)19)2-3-11(10)13/h2-6H,7H2,1H3,(H2,14,18,19)
• InChIKey: HHUACZAXZFMKCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-methyl-N-(1,2-oxazol-5-ylmethyl)-5-sulfamoylbenzamide
• IUPAC传统名: 2-fluoro-N-methyl-N-(1,2-oxazol-5-ylmethyl)-5-sulfamoylbenzamide
• 别名: 5-(aminosulfonyl)-2-fluoro-N-(5-isoxazolylmethyl)-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 9.549474
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.028955905
• LogD (pH = 7.4): 0.02627405
• Log P: 0.02899059
• 摩尔折射率: 73.2362 cm^3
• 极化性: 27.616293 Å^3
• 极化表面积: 106.5 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: 5
• 质子供体: 1
• Log P: -1.53
• LOG S: -1.49
• 极化表面积: 106.5 Å^2
• 可自由旋转的化学键: 4