N-{16-methyl-9-oxo-8-oxa-12-azatetracyclo[8.8.0.02,7.013,18]octadeca-1(18),2,4,6,10,12-hexaen-11-yl}acetamide

• ChemBase ID: 198364
• Molecular Formular: C19H18N2O3
• Molecular Mass: 322.35782
• Monoisotopic Mass: 322.13174245
• SMILES: c12c(=O)oc3c(c1c1c(nc2NC(=O)C)CCC(C1)C)cccc3
• Canonical SMILES: CC1CCc2c(C1)c1c(c(n2)NC(=O)C)c(=O)oc2c1cccc2
• InChI: InChI=1S/C19H18N2O3/c1-10-7-8-14-13(9-10)16-12-5-3-4-6-15(12)24-19(23)17(16)18(21-14)20-11(2)22/h3-6,10H,7-9H2,1-2H3,(H,20,21,22)
• InChIKey: BVMTXCBOKLIHDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{16-methyl-9-oxo-8-oxa-12-azatetracyclo[8.8.0.0^2,^7.0^1^3,^1^8]octadeca-1(18),2,4,6,10,12-hexaen-11-yl}acetamide
• IUPAC Traditional name: N-{16-methyl-9-oxo-8-oxa-12-azatetracyclo[8.8.0.0^2,^7.0^1^3,^1^8]octadeca-1(18),2,4,6,10,12-hexaen-11-yl}acetamide

Database IDs

• PubChem SID: 164254274
• PubChem CID: 3243476

CALCULATED PROPERTIES

• Acid pKa: 11.548659
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.799426
• LogD (pH = 7.4): 3.8029373
• Log P: 3.8030121
• Molar Refractivity: 91.5657 cm^3
• Polarizability: 35.41989 Å^3
• Polar Surface Area: 68.29 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds