1-(1,4-diazepan-1-yl)-2-methoxyethan-1-one

• ChemBase ID: 308181
• Molecular Formular: C8H16N2O2
• Molecular Mass: 172.22484
• Monoisotopic Mass: 172.12117776
• SMILES: N1(C(=O)COC)CCCNCC1
• Canonical SMILES: COCC(=O)N1CCNCCC1
• InChI: InChI=1S/C8H16N2O2/c1-12-7-8(11)10-5-2-3-9-4-6-10/h9H,2-7H2,1H3
• InChIKey: NGNVBDAUGUSKDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,4-diazepan-1-yl)-2-methoxyethan-1-one
• IUPAC Traditional name: 1-(1,4-diazepan-1-yl)-2-methoxyethanone
• Synonyms: 1-(methoxyacetyl)-1,4-diazepane

Database IDs

• CAS Number: 926191-91-5
• MDL Number: MFCD09043726

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.112184
• LogD (pH = 7.4): -2.4794621
• Log P: -1.2330264
• Molar Refractivity: 46.3335 cm^3
• Polarizability: 18.182564 Å^3
• Polar Surface Area: 41.57 Å^2