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

• ChemBase ID: 476212
• Molecular Formular: C13H14FN3O4S
• Molecular Mass: 327.3313632
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-5-sulfamoylbenzamide
• IUPAC Traditional name: 2-fluoro-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-5-sulfamoylbenzamide
• Synonyms: 5-(aminosulfonyl)-2-fluoro-N-[1-(3-isoxazolyl)ethyl]-N-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.549205
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.75919116
• LogD (pH = 7.4): 0.7565074
• Log P: 0.7592256
• Molar Refractivity: 77.3304 cm^3
• Polarizability: 29.428194 Å^3
• Polar Surface Area: 106.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.18
• LOG S: -1.89
• Polar Surface Area: 106.5 Å^2
• Rotatable Bonds: 4