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

• ChemBase ID: 325231
• Molecular Formular: C17H23N3O2S
• Molecular Mass: 333.44842
• Monoisotopic Mass: 333.15109799
• SMILES: n1oc(cc1CNC(=O)Nc1c(SCCC)cccc1)C(C)C
• Canonical SMILES: CCCSc1ccccc1NC(=O)NCc1noc(c1)C(C)C
• InChI: InChI=1S/C17H23N3O2S/c1-4-9-23-16-8-6-5-7-14(16)19-17(21)18-11-13-10-15(12(2)3)22-20-13/h5-8,10,12H,4,9,11H2,1-3H3,(H2,18,19,21)
• InChIKey: WWQNQPUEDRMUFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[5-(propan-2-yl)-1,2-oxazol-3-yl]methyl}-1-[2-(propylsulfanyl)phenyl]urea
• IUPAC Traditional name: 3-[(5-isopropyl-1,2-oxazol-3-yl)methyl]-1-[2-(propylsulfanyl)phenyl]urea
• Synonyms: N-[(5-isopropylisoxazol-3-yl)methyl]-N'-[2-(propylthio)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.550229
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.7624023
• LogD (pH = 7.4): 3.7624002
• Log P: 3.7624032
• Molar Refractivity: 96.2528 cm^3
• Polarizability: 35.93758 Å^3
• Polar Surface Area: 67.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.41
• LOG S: -4.54
• Polar Surface Area: 67.16 Å^2
• Rotatable Bonds: 7