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

• ChemBase ID: 711745
• Molecular Formular: C16H14N4O4S
• Molecular Mass: 358.37176
• Monoisotopic Mass: 358.07357595
• SMILES: S(=O)(=O)(c1ccc(C(=O)NCc2cc(no2)c2cnccc2)cc1)N
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)N)NCc1onc(c1)c1cccnc1
• InChI: InChI=1S/C16H14N4O4S/c17-25(22,23)14-5-3-11(4-6-14)16(21)19-10-13-8-15(20-24-13)12-2-1-7-18-9-12/h1-9H,10H2,(H,19,21)(H2,17,22,23)
• InChIKey: QHNUPSSTRMMFHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.94888
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.46198732
• LogD (pH = 7.4): 0.47672412
• Log P: 0.47801584
• Molar Refractivity: 90.7304 cm^3
• Polarizability: 35.943695 Å^3
• Polar Surface Area: 128.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.26
• LOG S: -2.9
• Polar Surface Area: 128.18 Å^2
• Rotatable Bonds: 5