N-[(3-propyl-1,2-oxazol-5-yl)methyl]-4-sulfamoylbenzamide

• ChemBase ID: 481966
• Molecular Formular: C14H17N3O4S
• Molecular Mass: 323.36748
• Monoisotopic Mass: 323.09397704
• SMILES: S(=O)(=O)(c1ccc(C(=O)NCc2onc(c2)CCC)cc1)N
• Canonical SMILES: CCCc1noc(c1)CNC(=O)c1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C14H17N3O4S/c1-2-3-11-8-12(21-17-11)9-16-14(18)10-4-6-13(7-5-10)22(15,19)20/h4-8H,2-3,9H2,1H3,(H,16,18)(H2,15,19,20)
• InChIKey: CTQVNUSBIPQXPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-propyl-1,2-oxazol-5-yl)methyl]-4-sulfamoylbenzamide
• IUPAC Traditional name: N-[(3-propyl-1,2-oxazol-5-yl)methyl]-4-sulfamoylbenzamide
• Synonyms: 4-(aminosulfonyl)-N-[(3-propylisoxazol-5-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.948882
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.93907046
• LogD (pH = 7.4): 0.9380017
• Log P: 0.9390873
• Molar Refractivity: 81.9425 cm^3
• Polarizability: 31.392786 Å^3
• Polar Surface Area: 115.29 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: 0.95
• LOG S: -2.37
• Polar Surface Area: 115.29 Å^2
• Rotatable Bonds: 6