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

• ChemBase ID: 220969
• Molecular Formular: C13H13NO3
• Molecular Mass: 231.24722
• Monoisotopic Mass: 231.08954328
• SMILES: C1(=Cc2c(OC=C1)cccc2)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)C1=Cc2ccccc2OC=C1
• InChI: InChI=1S/C13H13NO3/c15-7-6-14-13(16)11-5-8-17-12-4-2-1-3-10(12)9-11/h1-5,8-9,15H,6-7H2,(H,14,16)
• InChIKey: FXEGQXAHVNZBPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276879
• PubChem CID: 17015402

CALCULATED PROPERTIES

• Acid pKa: 15.027177
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.63897973
• LogD (pH = 7.4): 0.63904226
• Log P: 0.6390431
• Molar Refractivity: 65.2529 cm^3
• Polarizability: 24.582983 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds