3-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}-1-[2-(methylsulfamoyl)phenyl]urea

• ChemBase ID: 386578
• Molecular Formular: C16H22N4O4S
• Molecular Mass: 366.43528
• Monoisotopic Mass: 366.1361762
• SMILES: S(=O)(=O)(c1c(NC(=O)NCc2cc(no2)CC(C)C)cccc1)NC
• Canonical SMILES: CNS(=O)(=O)c1ccccc1NC(=O)NCc1onc(c1)CC(C)C
• InChI: InChI=1S/C16H22N4O4S/c1-11(2)8-12-9-13(24-20-12)10-18-16(21)19-14-6-4-5-7-15(14)25(22,23)17-3/h4-7,9,11,17H,8,10H2,1-3H3,(H2,18,19,21)
• InChIKey: UBTLUYOEYJMLQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}-1-[2-(methylsulfamoyl)phenyl]urea
• IUPAC Traditional name: 3-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}-1-[2-(methylsulfamoyl)phenyl]urea
• Synonyms: 2-[({[(3-isobutylisoxazol-5-yl)methyl]amino}carbonyl)amino]-N-methylbenzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.717954
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.5032808
• LogD (pH = 7.4): 1.501459
• Log P: 1.503307
• Molar Refractivity: 95.8491 cm^3
• Polarizability: 36.403584 Å^3
• Polar Surface Area: 113.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.27
• LOG S: -3.81
• Polar Surface Area: 113.33 Å^2
• Rotatable Bonds: 6