N-{2-ethyl-3-oxo-2-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl}furan-2-carboxamide

• ChemBase ID: 180989
• Molecular Formular: C18H14N2O3
• Molecular Mass: 306.31536
• Monoisotopic Mass: 306.10044232
• SMILES: n1(c(=O)c2c3c1ccc(NC(=O)c1occc1)c3ccc2)CC
• Canonical SMILES: CCn1c2ccc(c3c2c(c1=O)ccc3)NC(=O)c1ccco1
• InChI: InChI=1S/C18H14N2O3/c1-2-20-14-9-8-13(19-17(21)15-7-4-10-23-15)11-5-3-6-12(16(11)14)18(20)22/h3-10H,2H2,1H3,(H,19,21)
• InChIKey: LLNMCBMQHAWDIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-ethyl-3-oxo-2-azatricyclo[6.3.1.0^4,^1^2]dodeca-1(12),4,6,8,10-pentaen-9-yl}furan-2-carboxamide
• IUPAC Traditional name: N-{2-ethyl-3-oxo-2-azatricyclo[6.3.1.0^4,^1^2]dodeca-1(12),4,6,8,10-pentaen-9-yl}furan-2-carboxamide

Database IDs

• PubChem SID: 164236899
• PubChem CID: 681582

CALCULATED PROPERTIES

• Acid pKa: 9.652353
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.454338
• LogD (pH = 7.4): 2.4520657
• Log P: 2.454367
• Molar Refractivity: 87.7726 cm^3
• Polarizability: 33.28207 Å^3
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds