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

• ChemBase ID: 192372
• Molecular Formular: C18H16N2O2
• Molecular Mass: 292.33184
• Monoisotopic Mass: 292.12117776
• SMILES: C\1(=C\NC(c2ccccc2)C)/N=C(OC1=O)c1ccccc1
• Canonical SMILES: CC(c1ccccc1)N/C=C\1/N=C(OC1=O)c1ccccc1
• InChI: InChI=1S/C18H16N2O2/c1-13(14-8-4-2-5-9-14)19-12-16-18(21)22-17(20-16)15-10-6-3-7-11-15/h2-13,19H,1H3/b16-12+
• InChIKey: XYUFKHUMDLZHQI-FOWTUZBSSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248282
• PubChem CID: 5736206

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5832498
• LogD (pH = 7.4): 3.5832741
• Log P: 3.5832744
• Molar Refractivity: 85.5013 cm^3
• Polarizability: 32.609695 Å^3
• Polar Surface Area: 50.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers (2:1)
• Classification: Derivatives & analogs of Natural Compounds