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

• ChemBase ID: 858193
• Molecular Formular: C16H21FN4O4S
• Molecular Mass: 384.4257432
• Monoisotopic Mass: 384.12675439
• SMILES: S(=O)(=O)(Nc1cc(NC(=O)NCc2noc(c2)CC(C)C)c(cc1)F)C
• Canonical SMILES: O=C(Nc1cc(ccc1F)NS(=O)(=O)C)NCc1noc(c1)CC(C)C
• InChI: InChI=1S/C16H21FN4O4S/c1-10(2)6-13-7-12(20-25-13)9-18-16(22)19-15-8-11(4-5-14(15)17)21-26(3,23)24/h4-5,7-8,10,21H,6,9H2,1-3H3,(H2,18,19,22)
• InChIKey: QTKLNQTWAZGCOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-fluoro-5-methanesulfonamidophenyl)-3-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}urea
• IUPAC Traditional name: 1-(2-fluoro-5-methanesulfonamidophenyl)-3-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}urea
• Synonyms: N-{4-fluoro-3-[({[(5-isobutylisoxazol-3-yl)methyl]amino}carbonyl)amino]phenyl}methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.683011
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.2410634
• LogD (pH = 7.4): 1.2390872
• Log P: 1.2410897
• Molar Refractivity: 95.7497 cm^3
• Polarizability: 36.194717 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: 1.93
• LOG S: -3.65
• Polar Surface Area: 113.33 Å^2
• Rotatable Bonds: 6