3-{[(4-methylpyridin-2-yl)methyl]sulfamoyl}-N-(1,2-oxazol-5-ylmethyl)benzamide

• ChemBase ID: 404446
• Molecular Formular: C18H18N4O4S
• Molecular Mass: 386.42492
• Monoisotopic Mass: 386.10487608
• SMILES: S(=O)(=O)(NCc1nccc(c1)C)c1cc(C(=O)NCc2oncc2)ccc1
• Canonical SMILES: Cc1ccnc(c1)CNS(=O)(=O)c1cccc(c1)C(=O)NCc1ccno1
• InChI: InChI=1S/C18H18N4O4S/c1-13-5-7-19-15(9-13)11-22-27(24,25)17-4-2-3-14(10-17)18(23)20-12-16-6-8-21-26-16/h2-10,22H,11-12H2,1H3,(H,20,23)
• InChIKey: MEIQOVFOMMDYRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(4-methylpyridin-2-yl)methyl]sulfamoyl}-N-(1,2-oxazol-5-ylmethyl)benzamide
• IUPAC Traditional name: 3-{[(4-methylpyridin-2-yl)methyl]sulfamoyl}-N-(1,2-oxazol-5-ylmethyl)benzamide
• Synonyms: N-(isoxazol-5-ylmethyl)-3-({[(4-methylpyridin-2-yl)methyl]amino}sulfonyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.864232
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.8989453
• LogD (pH = 7.4): 0.98541147
• Log P: 0.98798263
• Molar Refractivity: 99.9945 cm^3
• Polarizability: 38.218857 Å^3
• Polar Surface Area: 114.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.71
• LOG S: -1.32
• Polar Surface Area: 114.19 Å^2
• Rotatable Bonds: 6