3-(4-chloro-3-nitrophenyl)-1-[4-(1,3-oxazol-5-yl)phenyl]urea

• ChemBase ID: 81397
• Molecular Formular: C16H11ClN4O4
• Molecular Mass: 358.73594
• Monoisotopic Mass: 358.04688253
• SMILES: [N+](=O)(c1c(ccc(c1)NC(=O)Nc1ccc(cc1)c1cnco1)Cl)[O-]
• Canonical SMILES: O=C(Nc1ccc(c(c1)[N+](=O)[O-])Cl)Nc1ccc(cc1)c1cnco1
• InChI: InChI=1S/C16H11ClN4O4/c17-13-6-5-12(7-14(13)21(23)24)20-16(22)19-11-3-1-10(2-4-11)15-8-18-9-25-15/h1-9H,(H2,19,20,22)
• InChIKey: VSOXXAAXJFLIHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chloro-3-nitrophenyl)-1-[4-(1,3-oxazol-5-yl)phenyl]urea
• IUPAC Traditional name: 3-(4-chloro-3-nitrophenyl)-1-[4-(1,3-oxazol-5-yl)phenyl]urea
• Synonyms: N-(4-chloro-3-nitrophenyl)-N'-[4-(1,3-oxazol-5-yl)phenyl]urea

Database IDs

• MDL Number: MFCD00829907
• PubChem SID: 162068516
• PubChem CID: 2777274

CALCULATED PROPERTIES

• Acid pKa: 11.185084
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.1717947
• LogD (pH = 7.4): 3.171734
• Log P: 3.1718018
• Molar Refractivity: 93.9054 cm^3
• Polarizability: 34.834774 Å^3
• Polar Surface Area: 112.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true