2-(furan-2-yl)-1-(pyrrolidine-1-carbonyl)azepane

• ChemBase ID: 750701
• Molecular Formular: C15H22N2O2
• Molecular Mass: 262.34738
• Monoisotopic Mass: 262.16812795
• SMILES: C(=O)(N1C(c2occc2)CCCCC1)N1CCCC1
• Canonical SMILES: O=C(N1CCCCCC1c1ccco1)N1CCCC1
• InChI: InChI=1S/C15H22N2O2/c18-15(16-9-4-5-10-16)17-11-3-1-2-7-13(17)14-8-6-12-19-14/h6,8,12-13H,1-5,7,9-11H2
• InChIKey: TUJIFUSBNSJXKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(furan-2-yl)-1-(pyrrolidine-1-carbonyl)azepane
• IUPAC Traditional name: 2-(furan-2-yl)-1-(pyrrolidine-1-carbonyl)azepane
• Synonyms: 2-(2-furyl)-1-(1-pyrrolidinylcarbonyl)azepane

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 73.6871 cm^3
• Polarizability: 28.339586 Å^3
• Polar Surface Area: 36.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0760891
• LogD (pH = 7.4): 2.0760894
• Log P: 2.0760894

供应商提供(Chembridge)

• Polar Surface Area: 36.69 Å^2
• Rotatable Bonds: 1
• H Acceptors: 2
• H Donor: 0
• Log P: 2.93
• LOG S: -3.62