N-benzyl-1-benzoxepine-4-carboxamide

• ChemBase ID: 220735
• Molecular Formular: C18H15NO2
• Molecular Mass: 277.3172
• Monoisotopic Mass: 277.11027873
• SMILES: C1(=Cc2c(OC=C1)cccc2)C(=O)NCc1ccccc1
• Canonical SMILES: O=C(C1=Cc2ccccc2OC=C1)NCc1ccccc1
• InChI: InChI=1S/C18H15NO2/c20-18(19-13-14-6-2-1-3-7-14)16-10-11-21-17-9-5-4-8-15(17)12-16/h1-12H,13H2,(H,19,20)
• InChIKey: CEXOLUYJRBIJBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-1-benzoxepine-4-carboxamide
• IUPAC Traditional name: N-benzyl-1-benzoxepine-4-carboxamide

Database IDs

• PubChem SID: 164276645
• PubChem CID: 17015416

CALCULATED PROPERTIES

• Acid pKa: 15.263292
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.053577
• LogD (pH = 7.4): 3.0536177
• Log P: 3.0536182
• Molar Refractivity: 83.5732 cm^3
• Polarizability: 31.72976 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds