15-phenyl-2-oxa-15-azatricyclo[8.5.0.03,8]pentadec-3(8)-en-1-ol

• ChemBase ID: 181811
• Molecular Formular: C19H25NO2
• Molecular Mass: 299.4073
• Monoisotopic Mass: 299.18852905
• SMILES: C12(OC3=C(CC2CCCCN1c1ccccc1)CCCC3)O
• Canonical SMILES: OC12OC3=C(CC1CCCCN2c1ccccc1)CCCC3
• InChI: InChI=1S/C19H25NO2/c21-19-16(14-15-8-4-5-12-18(15)22-19)9-6-7-13-20(19)17-10-2-1-3-11-17/h1-3,10-11,16,21H,4-9,12-14H2
• InChIKey: JPFRCXJLWIEGIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 15-phenyl-2-oxa-15-azatricyclo[8.5.0.0^3,^8]pentadec-3(8)-en-1-ol
• IUPAC Traditional name: 15-phenyl-2-oxa-15-azatricyclo[8.5.0.0^3,^8]pentadec-3(8)-en-1-ol

Database IDs

• PubChem SID: 164237721
• PubChem CID: 4585802

CALCULATED PROPERTIES

• Acid pKa: 10.070494
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.4312334
• LogD (pH = 7.4): 4.4303193
• Log P: 4.431245
• Molar Refractivity: 90.0669 cm^3
• Polarizability: 34.293793 Å^3
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds