6-propyl-3,9-dioxa-6-azatricyclo[8.4.0.02,7]tetradeca-1(14),10,12-trien-13-ol

• ChemBase ID: 128839
• Molecular Formular: C14H19NO3
• Molecular Mass: 249.30556
• Monoisotopic Mass: 249.13649347
• SMILES: c12cc(O)ccc1OCC1C2OCCN1CCC
• Canonical SMILES: CCCN1CCOC2C1COc1c2cc(cc1)O
• InChI: InChI=1S/C14H19NO3/c1-2-5-15-6-7-17-14-11-8-10(16)3-4-13(11)18-9-12(14)15/h3-4,8,12,14,16H,2,5-7,9H2,1H3
• InChIKey: YOILXOMTHPUMRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-propyl-3,9-dioxa-6-azatricyclo[8.4.0.0^2,^7]tetradeca-1(14),10,12-trien-13-ol
• IUPAC Traditional name: 6-propyl-3,9-dioxa-6-azatricyclo[8.4.0.0^2,^7]tetradeca-1(14),10,12-trien-13-ol
• Synonyms: PD-128,907

Database IDs

• CAS Number: 123594-64-9
• PubChem SID: 162223143
• PubChem CID: 5311346; 5117
• CHEMBL: 94015
• Wikipedia Title: PD-128,907

CALCULATED PROPERTIES

• Acid pKa: 9.82625
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0896374
• LogD (pH = 7.4): 1.963194
• Log P: 2.0622451
• Molar Refractivity: 68.7633 cm^3
• Polarizability: 27.096233 Å^3
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true