2-fluoro-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-5-sulfamoylbenzamide

• ChemBase编号: 476212
• 分子式: C13H14FN3O4S
• 平均质量: 327.3313632
• 单一同位素质量: 327.06890516
• SMILES: S(=O)(=O)(c1cc(C(=O)N(C(c2nocc2)C)C)c(cc1)F)N
• Canonical SMILES: CN(C(=O)c1cc(ccc1F)S(=O)(=O)N)C(c1nocc1)C
• InChI: InChI=1S/C13H14FN3O4S/c1-8(12-5-6-21-16-12)17(2)13(18)10-7-9(22(15,19)20)3-4-11(10)14/h3-8H,1-2H3,(H2,15,19,20)
• InChIKey: PAIWHKFSZTWDHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-5-sulfamoylbenzamide
• IUPAC传统名: 2-fluoro-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-5-sulfamoylbenzamide
• 别名: 5-(aminosulfonyl)-2-fluoro-N-[1-(3-isoxazolyl)ethyl]-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 9.549205
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.75919116
• LogD (pH = 7.4): 0.7565074
• Log P: 0.7592256
• 摩尔折射率: 77.3304 cm^3
• 极化性: 29.428194 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: -1.18
• LOG S: -1.89
• 极化表面积: 106.5 Å^2
• 可自由旋转的化学键: 4