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

• ChemBase ID: 187171
• Molecular Formular: C17H19NO3
• Molecular Mass: 285.33766
• Monoisotopic Mass: 285.13649347
• SMILES: c12c3c4c(cc2cc(c(=O)o1)CCO)CCCN4CCC3
• Canonical SMILES: OCCc1cc2cc3CCCN4c3c(c2oc1=O)CCC4
• InChI: InChI=1S/C17H19NO3/c19-8-5-12-10-13-9-11-3-1-6-18-7-2-4-14(15(11)18)16(13)21-17(12)20/h9-10,19H,1-8H2
• InChIKey: UFKQYFJSIWAPDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-hydroxyethyl)-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)-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: 164243081
• PubChem CID: 933304

CALCULATED PROPERTIES

• Acid pKa: 15.908687
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2571313
• LogD (pH = 7.4): 2.2636743
• Log P: 2.2637584
• Molar Refractivity: 82.6852 cm^3
• Polarizability: 30.578764 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