4-(2-methoxyethyl)-1,4-diazepan-5-one

• ChemBase ID: 50431
• Molecular Formular: C8H16N2O2
• Molecular Mass: 172.22484
• Monoisotopic Mass: 172.12117776
• SMILES: C1(=O)N(CCOC)CCNCC1
• Canonical SMILES: COCCN1CCNCCC1=O
• InChI: InChI=1S/C8H16N2O2/c1-12-7-6-10-5-4-9-3-2-8(10)11/h9H,2-7H2,1H3
• InChIKey: OZXNBFWMSDPPOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methoxyethyl)-1,4-diazepan-5-one
• IUPAC Traditional name: 4-(2-methoxyethyl)-1,4-diazepan-5-one
• Synonyms: 4-(2-Methoxyethyl)-1,4-diazepan-5-one

Database IDs

• MDL Number: MFCD13562996
• PubChem SID: 162055194
• PubChem CID: 53409879

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.6117573
• LogD (pH = 7.4): -1.8796598
• Log P: -1.0559734
• Molar Refractivity: 46.1675 cm^3
• Polarizability: 18.182564 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false