2-[4-(benzyloxy)phenyl]-5-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-1,3-oxazole-4-carbonitrile

• ChemBase ID: 222465
• Molecular Formular: C28H24N4O3
• Molecular Mass: 464.51516
• Monoisotopic Mass: 464.18484065
• SMILES: c1(c(nc(o1)c1ccc(OCc2ccccc2)cc1)C#N)N1C[C@H]2c3n(c(=O)ccc3)C[C@@H](C1)C2
• Canonical SMILES: N#Cc1nc(oc1N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)c1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C28H24N4O3/c29-14-24-28(31-15-20-13-22(17-31)25-7-4-8-26(33)32(25)16-20)35-27(30-24)21-9-11-23(12-10-21)34-18-19-5-2-1-3-6-19/h1-12,20,22H,13,15-18H2
• InChIKey: GXOUPBMTKCCJCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(benzyloxy)phenyl]-5-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]-1,3-oxazole-4-carbonitrile
• IUPAC Traditional name: 2-[4-(benzyloxy)phenyl]-5-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]-1,3-oxazole-4-carbonitrile

Database IDs

• PubChem SID: 164278375
• PubChem CID: 39378121

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.8590155
• LogD (pH = 7.4): 3.8590155
• Log P: 3.8590155
• Molar Refractivity: 144.2112 cm^3
• Polarizability: 50.463036 Å^3
• Polar Surface Area: 82.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds