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

• ChemBase ID: 573001
• Molecular Formular: C16H20N4O4S
• Molecular Mass: 364.4194
• Monoisotopic Mass: 364.12052614
• SMILES: S(=O)(=O)(NCc1nocc1)c1ccc(C(=O)N[C@@H]2CNCCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)NCc1ccon1)N[C@H]1CCCNC1
• InChI: InChI=1S/C16H20N4O4S/c21-16(19-13-2-1-8-17-10-13)12-3-5-15(6-4-12)25(22,23)18-11-14-7-9-24-20-14/h3-7,9,13,17-18H,1-2,8,10-11H2,(H,19,21)/t13-/m0/s1
• InChIKey: WEXPDGFCRXBIBY-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1,2-oxazol-3-ylmethyl)sulfamoyl]-N-[(3S)-piperidin-3-yl]benzamide
• IUPAC Traditional name: 4-[(1,2-oxazol-3-ylmethyl)sulfamoyl]-N-[(3S)-piperidin-3-yl]benzamide
• Synonyms: 4-{[(3-isoxazolylmethyl)amino]sulfonyl}-N-[(3S)-3-piperidinyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.037204
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.0245447
• LogD (pH = 7.4): -1.9334258
• Log P: -0.26795492
• Molar Refractivity: 92.5557 cm^3
• Polarizability: 35.94189 Å^3
• Polar Surface Area: 113.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.05
• LOG S: -3.12
• Polar Surface Area: 113.33 Å^2
• Rotatable Bonds: 5