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

• ChemBase ID: 50432
• Molecular Formular: C9H18N2O2
• Molecular Mass: 186.25142
• Monoisotopic Mass: 186.13682783
• SMILES: C1(=O)N(CCOCC)CCNCC1
• Canonical SMILES: CCOCCN1CCNCCC1=O
• InChI: InChI=1S/C9H18N2O2/c1-2-13-8-7-11-6-5-10-4-3-9(11)12/h10H,2-8H2,1H3
• InChIKey: FUQLQQSXBCLCJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13562997
• PubChem SID: 162055195
• PubChem CID: 53409875

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.2549493
• LogD (pH = 7.4): -1.5228518
• Log P: -0.6991654
• Molar Refractivity: 50.9161 cm^3
• Polarizability: 20.017399 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false