2-[5-(4-methoxyphenoxymethyl)furan-2-yl]-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: 222508
• Molecular Formular: C27H24N4O5
• Molecular Mass: 484.50326
• Monoisotopic Mass: 484.17466989
• SMILES: c1(c(nc(o1)c1oc(cc1)COc1ccc(cc1)OC)C#N)N1C[C@H]2c3n(c(=O)ccc3)C[C@@H](C1)C2
• Canonical SMILES: COc1ccc(cc1)OCc1ccc(o1)c1nc(c(o1)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)C#N
• InChI: InChI=1S/C27H24N4O5/c1-33-19-5-7-20(8-6-19)34-16-21-9-10-24(35-21)26-29-22(12-28)27(36-26)30-13-17-11-18(15-30)23-3-2-4-25(32)31(23)14-17/h2-10,17-18H,11,13-16H2,1H3
• InChIKey: OJESKVMIMDYUCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(4-methoxyphenoxymethyl)furan-2-yl]-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-[5-(4-methoxyphenoxymethyl)furan-2-yl]-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: 164278418
• PubChem CID: 39378172

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.681592
• LogD (pH = 7.4): 2.681592
• Log P: 2.681592
• Molar Refractivity: 142.9428 cm^3
• Polarizability: 49.897915 Å^3
• Polar Surface Area: 104.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds