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

• ChemBase ID: 187282
• Molecular Formular: C18H21NO3
• Molecular Mass: 299.36424
• Monoisotopic Mass: 299.15214354
• SMILES: c12c3c4c(cc1c(cc(=O)o2)CCCO)CCCN4CCC3
• Canonical SMILES: OCCCc1cc(=O)oc2c1cc1CCCN3c1c2CCC3
• InChI: InChI=1S/C18H21NO3/c20-9-3-5-12-11-16(21)22-18-14-6-2-8-19-7-1-4-13(17(14)19)10-15(12)18/h10-11,20H,1-9H2
• InChIKey: NHTMUPVSAIEMOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(3-hydroxypropyl)-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: 6-(3-hydroxypropyl)-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: 164243192
• PubChem CID: 1764520

CALCULATED PROPERTIES

• Acid pKa: 15.963349
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6061277
• LogD (pH = 7.4): 2.6120946
• Log P: 2.6121712
• Molar Refractivity: 87.2111 cm^3
• Polarizability: 32.417404 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds