N,N-dimethyl-1,4-oxazepane-6-carboxamide

• ChemBase ID: 62757
• Molecular Formular: C8H16N2O2
• Molecular Mass: 172.22484
• Monoisotopic Mass: 172.12117776
• SMILES: C(=O)(C1CNCCOC1)N(C)C
• Canonical SMILES: O=C(C1CNCCOC1)N(C)C
• InChI: InChI=1S/C8H16N2O2/c1-10(2)8(11)7-5-9-3-4-12-6-7/h7,9H,3-6H2,1-2H3
• InChIKey: BJIHIPDTTHLJFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18381751
• PubChem SID: 162028496
• PubChem CID: 66510046

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.149297
• LogD (pH = 7.4): -2.6898
• Log P: -1.1036562
• Molar Refractivity: 46.2244 cm^3
• Polarizability: 18.182564 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false