4-[(2,2-difluoroethyl)sulfamoyl]-N-[(3-methyl-1,2-oxazol-5-yl)methyl]benzamide

• ChemBase ID: 634779
• Molecular Formular: C14H15F2N3O4S
• Molecular Mass: 359.3484064
• Monoisotopic Mass: 359.07513342
• SMILES: S(=O)(=O)(NCC(F)F)c1ccc(C(=O)NCc2onc(c2)C)cc1
• Canonical SMILES: FC(CNS(=O)(=O)c1ccc(cc1)C(=O)NCc1onc(c1)C)F
• InChI: InChI=1S/C14H15F2N3O4S/c1-9-6-11(23-19-9)7-17-14(20)10-2-4-12(5-3-10)24(21,22)18-8-13(15)16/h2-6,13,18H,7-8H2,1H3,(H,17,20)
• InChIKey: ISVYBMARZVMAPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2,2-difluoroethyl)sulfamoyl]-N-[(3-methyl-1,2-oxazol-5-yl)methyl]benzamide
• IUPAC Traditional name: 4-[(2,2-difluoroethyl)sulfamoyl]-N-[(3-methyl-1,2-oxazol-5-yl)methyl]benzamide
• Synonyms: 4-{[(2,2-difluoroethyl)amino]sulfonyl}-N-[(3-methyl-5-isoxazolyl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.8792095
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.48382947
• LogD (pH = 7.4): 0.47146115
• Log P: 0.48399457
• Molar Refractivity: 82.1717 cm^3
• Polarizability: 31.046383 Å^3
• Polar Surface Area: 101.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.01
• LOG S: -2.68
• Polar Surface Area: 101.3 Å^2
• Rotatable Bonds: 5