10-(4-methoxyphenyl)-8-oxa-11,14-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6,10-pentaen-13-one

• ChemBase ID: 191674
• Molecular Formular: C18H14N2O3
• Molecular Mass: 306.31536
• Monoisotopic Mass: 306.10044232
• SMILES: c12c(c3c(o1)cccc3)NC(=O)CN=C2c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1=NCC(=O)Nc2c1oc1c2cccc1
• InChI: InChI=1S/C18H14N2O3/c1-22-12-8-6-11(7-9-12)16-18-17(20-15(21)10-19-16)13-4-2-3-5-14(13)23-18/h2-9H,10H2,1H3,(H,20,21)
• InChIKey: ANQOMEKGPGAGJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-(4-methoxyphenyl)-8-oxa-11,14-diazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),2,4,6,10-pentaen-13-one
• IUPAC Traditional name: 10-(4-methoxyphenyl)-8-oxa-11,14-diazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),2,4,6,10-pentaen-13-one

Database IDs

• PubChem SID: 164247584
• PubChem CID: 905899

CALCULATED PROPERTIES

• Acid pKa: 10.845691
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5293596
• LogD (pH = 7.4): 2.5292804
• Log P: 2.5294292
• Molar Refractivity: 87.073 cm^3
• Polarizability: 33.51759 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds