1,4-oxazepane-6-carboxamide

• ChemBase ID: 62749
• Molecular Formular: C6H12N2O2
• Molecular Mass: 144.17168
• Monoisotopic Mass: 144.08987763
• SMILES: C(=O)(C1CNCCOC1)N
• Canonical SMILES: NC(=O)C1CNCCOC1
• InChI: InChI=1S/C6H12N2O2/c7-6(9)5-3-8-1-2-10-4-5/h5,8H,1-4H2,(H2,7,9)
• InChIKey: UFTBYQDZAWIOOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-oxazepane-6-carboxamide
• IUPAC Traditional name: 1,4-oxazepane-6-carboxamide
• Synonyms: [1,4]Oxazepane-6-carboxylic acid amide

Database IDs

• MDL Number: MFCD18381749
• PubChem SID: 162028488
• PubChem CID: 66510044

CALCULATED PROPERTIES

• Acid pKa: 16.291327
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.5969024
• LogD (pH = 7.4): -3.1378164
• Log P: -1.5510083
• Molar Refractivity: 36.431 cm^3
• Polarizability: 14.520407 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false