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

• ChemBase ID: 366243
• Molecular Formular: C17H22N4O4S
• Molecular Mass: 378.44598
• Monoisotopic Mass: 378.1361762
• SMILES: S(=O)(=O)(N(C1CCNCC1)C)c1cc(C(=O)NCc2nocc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)N(C1CCNCC1)C)NCc1ccon1
• InChI: InChI=1S/C17H22N4O4S/c1-21(15-5-8-18-9-6-15)26(23,24)16-4-2-3-13(11-16)17(22)19-12-14-7-10-25-20-14/h2-4,7,10-11,15,18H,5-6,8-9,12H2,1H3,(H,19,22)
• InChIKey: UGWRWIWNZNDEFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.721025
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.304837
• LogD (pH = 7.4): -2.6178832
• Log P: -0.08480632
• Molar Refractivity: 97.6732 cm^3
• Polarizability: 37.770798 Å^3
• Polar Surface Area: 104.54 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: 0.7
• LOG S: -2.56
• Polar Surface Area: 104.54 Å^2
• Rotatable Bonds: 5