N-{4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl}acetamide

• ChemBase ID: 186532
• Molecular Formular: C17H18N2O3
• Molecular Mass: 298.33642
• Monoisotopic Mass: 298.13174245
• SMILES: c12c3c4c(cc2cc(c(=O)o1)NC(=O)C)CCCN4CCC3
• Canonical SMILES: CC(=O)Nc1cc2cc3CCCN4c3c(c2oc1=O)CCC4
• InChI: InChI=1S/C17H18N2O3/c1-10(20)18-14-9-12-8-11-4-2-6-19-7-3-5-13(15(11)19)16(12)22-17(14)21/h8-9H,2-7H2,1H3,(H,18,20)
• InChIKey: KEGQGZKTLCRNPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-oxo-3-oxa-13-azatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1,5,7,9(17)-tetraen-5-yl}acetamide
• IUPAC Traditional name: N-{4-oxo-3-oxa-13-azatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1,5,7,9(17)-tetraen-5-yl}acetamide

Database IDs

• PubChem SID: 164242442
• PubChem CID: 933061

CALCULATED PROPERTIES

• Acid pKa: 12.526711
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7901771
• LogD (pH = 7.4): 1.7950932
• Log P: 1.7951591
• Molar Refractivity: 84.8671 cm^3
• Polarizability: 31.178247 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds