4-butyl-1,4-diazepan-5-one

• ChemBase ID: 50433
• Molecular Formular: C9H18N2O
• Molecular Mass: 170.25202
• Monoisotopic Mass: 170.14191321
• SMILES: C1(=O)N(CCCC)CCNCC1
• Canonical SMILES: CCCCN1CCNCCC1=O
• InChI: InChI=1S/C9H18N2O/c1-2-3-7-11-8-6-10-5-4-9(11)12/h10H,2-8H2,1H3
• InChIKey: JMUKCQSAVQHDQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-butyl-1,4-diazepan-5-one
• IUPAC Traditional name: 4-butyl-1,4-diazepan-5-one
• Synonyms: 4-Butyl-1,4-diazepan-5-one

Database IDs

• MDL Number: MFCD13562998
• PubChem SID: 162055196
• PubChem CID: 53410085

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.2409377
• LogD (pH = 7.4): -0.5088441
• Log P: 0.31490117
• Molar Refractivity: 48.9976 cm^3
• Polarizability: 19.311396 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false