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

• ChemBase ID: 426921
• Molecular Formular: C16H22N4O4S
• Molecular Mass: 366.43528
• Monoisotopic Mass: 366.1361762
• SMILES: S(=O)(=O)(Nc1cc(NC(=O)NCc2cc(no2)CC(C)C)ccc1)C
• Canonical SMILES: O=C(Nc1cccc(c1)NS(=O)(=O)C)NCc1onc(c1)CC(C)C
• InChI: InChI=1S/C16H22N4O4S/c1-11(2)7-14-9-15(24-19-14)10-17-16(21)18-12-5-4-6-13(8-12)20-25(3,22)23/h4-6,8-9,11,20H,7,10H2,1-3H3,(H2,17,18,21)
• InChIKey: NONNNPVJSDQIEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.482368
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.0466963
• LogD (pH = 7.4): 1.0435709
• Log P: 1.0467393
• Molar Refractivity: 95.4777 cm^3
• Polarizability: 36.432198 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: 1.9
• LOG S: -3.49
• Polar Surface Area: 113.33 Å^2
• Rotatable Bonds: 6