3-[(1,2-oxazol-3-ylmethyl)sulfamoyl]-N-[2-(pyridin-4-yl)ethyl]benzamide

• ChemBase ID: 473884
• Molecular Formular: C18H18N4O4S
• Molecular Mass: 386.42492
• Monoisotopic Mass: 386.10487608
• SMILES: S(=O)(=O)(NCc1nocc1)c1cc(C(=O)NCCc2ccncc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCc1nocc1)NCCc1ccncc1
• InChI: InChI=1S/C18H18N4O4S/c23-18(20-10-6-14-4-8-19-9-5-14)15-2-1-3-17(12-15)27(24,25)21-13-16-7-11-26-22-16/h1-5,7-9,11-12,21H,6,10,13H2,(H,20,23)
• InChIKey: ASKYGGRHUHMWED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1,2-oxazol-3-ylmethyl)sulfamoyl]-N-[2-(pyridin-4-yl)ethyl]benzamide
• IUPAC Traditional name: 3-[(1,2-oxazol-3-ylmethyl)sulfamoyl]-N-[2-(pyridin-4-yl)ethyl]benzamide
• Synonyms: 3-{[(isoxazol-3-ylmethyl)amino]sulfonyl}-N-(2-pyridin-4-ylethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.864526
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.72690946
• LogD (pH = 7.4): 0.8401673
• Log P: 0.8432213
• Molar Refractivity: 99.8308 cm^3
• Polarizability: 38.29478 Å^3
• Polar Surface Area: 114.19 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.17
• LOG S: -2.17
• Polar Surface Area: 114.19 Å^2
• Rotatable Bonds: 7