(4E)-2-phenyl-4-{[(propan-2-yl)amino]methylidene}-4,5-dihydro-1,3-oxazol-5-one

• ChemBase ID: 193240
• Molecular Formular: C13H14N2O2
• Molecular Mass: 230.26246
• Monoisotopic Mass: 230.1055277
• SMILES: C\1(=C\NC(C)C)/N=C(OC1=O)c1ccccc1
• Canonical SMILES: CC(N/C=C\1/N=C(OC1=O)c1ccccc1)C
• InChI: InChI=1S/C13H14N2O2/c1-9(2)14-8-11-13(16)17-12(15-11)10-6-4-3-5-7-10/h3-9,14H,1-2H3/b11-8+
• InChIKey: RXCZBUWSGYHLIF-DHZHZOJOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4E)-2-phenyl-4-{[(propan-2-yl)amino]methylidene}-4,5-dihydro-1,3-oxazol-5-one
• IUPAC Traditional name: (4E)-4-[(isopropylamino)methylidene]-2-phenyl-1,3-oxazol-5-one

Database IDs

• PubChem SID: 164249150
• PubChem CID: 5417054

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.215507
• LogD (pH = 7.4): 2.215608
• Log P: 2.2156093
• Molar Refractivity: 65.6373 cm^3
• Polarizability: 24.855745 Å^3
• Polar Surface Area: 50.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds