5-(2-hydroxyethyl)-6-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one

• ChemBase ID: 187123
• Molecular Formular: C18H21NO3
• Molecular Mass: 299.36424
• Monoisotopic Mass: 299.15214354
• SMILES: c12c(c(c(c(=O)o2)CCO)C)cc2c3c1CCCN3CCC2
• Canonical SMILES: OCCc1c(=O)oc2c(c1C)cc1c3c2CCCN3CCC1
• InChI: InChI=1S/C18H21NO3/c1-11-13(6-9-20)18(21)22-17-14-5-3-8-19-7-2-4-12(16(14)19)10-15(11)17/h10,20H,2-9H2,1H3
• InChIKey: JQTCRWPNGSAKNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-hydroxyethyl)-6-methyl-3-oxa-13-azatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1,5,7,9(17)-tetraen-4-one
• IUPAC Traditional name: 5-(2-hydroxyethyl)-6-methyl-3-oxa-13-azatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1,5,7,9(17)-tetraen-4-one

Database IDs

• PubChem SID: 164243033
• PubChem CID: 762454

CALCULATED PROPERTIES

• Acid pKa: 15.908187
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5573611
• LogD (pH = 7.4): 2.5630796
• Log P: 2.563153
• Molar Refractivity: 86.9672 cm^3
• Polarizability: 32.417233 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds