2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane

• ChemBase ID: 309328
• Molecular Formular: C10H20N2O
• Molecular Mass: 184.2786
• Monoisotopic Mass: 184.15756327
• SMILES: N1(CC2OCCCNC2)CCCC1
• Canonical SMILES: C1CNCC(OC1)CN1CCCC1
• InChI: InChI=1S/C10H20N2O/c1-2-6-12(5-1)9-10-8-11-4-3-7-13-10/h10-11H,1-9H2
• InChIKey: NFHDKDQZUBECJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane
• IUPAC Traditional name: 2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane
• Synonyms: 2-(1-pyrrolidinylmethyl)-1,4-oxazepane

Database IDs

• CAS Number: 933720-55-9
• MDL Number: MFCD18381914

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -5.250393
• LogD (pH = 7.4): -2.757562
• Log P: 0.13278988
• Molar Refractivity: 53.8636 cm^3
• Polarizability: 21.43625 Å^3
• Polar Surface Area: 24.5 Å^2