4-(oxolan-2-ylmethyl)-1,4-diazepan-5-one

• ChemBase ID: 50436
• Molecular Formular: C10H18N2O2
• Molecular Mass: 198.26212
• Monoisotopic Mass: 198.13682783
• SMILES: N1(C(=O)CCNCC1)CC1OCCC1
• Canonical SMILES: O=C1CCNCCN1CC1CCCO1
• InChI: InChI=1S/C10H18N2O2/c13-10-3-4-11-5-6-12(10)8-9-2-1-7-14-9/h9,11H,1-8H2
• InChIKey: PYRIXRVUOBEADT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(oxolan-2-ylmethyl)-1,4-diazepan-5-one
• IUPAC Traditional name: 4-(oxolan-2-ylmethyl)-1,4-diazepan-5-one
• Synonyms: 4-(Tetrahydro-2-furanylmethyl)-1,4-diazepan-5-one

Database IDs

• MDL Number: MFCD13563000
• PubChem SID: 162055199
• PubChem CID: 53409938

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.1461856
• LogD (pH = 7.4): -1.4140877
• Log P: -0.5904088
• Molar Refractivity: 53.3787 cm^3
• Polarizability: 21.132917 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false