N,N-dimethyl-2-{tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-2-yloxy}acetamide

• ChemBase ID: 128778
• Molecular Formular: C19H21NO2
• Molecular Mass: 295.37554
• Monoisotopic Mass: 295.15722892
• SMILES: O=C(N(C)C)COC1c2ccccc2CCc2c1cccc2
• Canonical SMILES: O=C(N(C)C)COC1c2ccccc2CCc2c1cccc2
• InChI: InChI=1S/C19H21NO2/c1-20(2)18(21)13-22-19-16-9-5-3-7-14(16)11-12-15-8-4-6-10-17(15)19/h3-10,19H,11-13H2,1-2H3
• InChIKey: VBEZUCAXMREMFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-2-{tricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-2-yloxy}acetamide
• IUPAC Traditional name: oxitriptyline
• Synonyms: Oxitriptyline

Database IDs

• CAS Number: 29541-85-3
• PubChem SID: 162223082
• PubChem CID: 34624
• Chemspider ID: 31863
• Unique Ingredient Identifier: 5YGV817KFT
• Wikipedia Title: Oxitriptyline

CALCULATED PROPERTIES

• Acid pKa: 19.84144
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3147724
• LogD (pH = 7.4): 3.3147724
• Log P: 3.3147724
• Molar Refractivity: 87.8883 cm^3
• Polarizability: 33.826317 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true