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

• ChemBase ID: 368746
• Molecular Formular: C16H17N5O4S
• Molecular Mass: 375.40228
• Monoisotopic Mass: 375.10012505
• SMILES: S(=O)(=O)(NCc1nocc1)c1cc(C(=O)NCCn2nccc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCc1nocc1)NCCn1cccn1
• InChI: InChI=1S/C16H17N5O4S/c22-16(17-7-9-21-8-2-6-18-21)13-3-1-4-15(11-13)26(23,24)19-12-14-5-10-25-20-14/h1-6,8,10-11,19H,7,9,12H2,(H,17,22)
• InChIKey: LXNZXBRYFCWBGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.864431
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.2771909
• LogD (pH = 7.4): 0.27602062
• Log P: 0.27734035
• Molar Refractivity: 105.6125 cm^3
• Polarizability: 36.05802 Å^3
• Polar Surface Area: 119.12 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: -0.09
• LOG S: -3.17
• Polar Surface Area: 119.12 Å^2
• Rotatable Bonds: 7