N-(2-phenylethyl)-1-benzoxepine-4-carboxamide

• ChemBase ID: 220855
• Molecular Formular: C19H17NO2
• Molecular Mass: 291.34378
• Monoisotopic Mass: 291.12592879
• SMILES: C1(=Cc2c(OC=C1)cccc2)C(=O)NCCc1ccccc1
• Canonical SMILES: O=C(C1=Cc2ccccc2OC=C1)NCCc1ccccc1
• InChI: InChI=1S/C19H17NO2/c21-19(20-12-10-15-6-2-1-3-7-15)17-11-13-22-18-9-5-4-8-16(18)14-17/h1-9,11,13-14H,10,12H2,(H,20,21)
• InChIKey: KXDNDQRQLMEVKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-phenylethyl)-1-benzoxepine-4-carboxamide
• IUPAC Traditional name: N-(2-phenylethyl)-1-benzoxepine-4-carboxamide

Database IDs

• PubChem SID: 164276765
• PubChem CID: 17015418

CALCULATED PROPERTIES

• Acid pKa: 15.495621
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3422039
• LogD (pH = 7.4): 3.3422785
• Log P: 3.3422794
• Molar Refractivity: 88.3282 cm^3
• Polarizability: 33.57733 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds