1-{4-[2-(furan-3-yl)-1H-imidazol-1-yl]butyl}azepane

• ChemBase ID: 854015
• Molecular Formular: C17H25N3O
• Molecular Mass: 287.3999
• Monoisotopic Mass: 287.19976244
• SMILES: c1(c2cocc2)n(ccn1)CCCCN1CCCCCC1
• Canonical SMILES: C1CCCN(CC1)CCCCn1ccnc1c1cocc1
• InChI: InChI=1S/C17H25N3O/c1-2-4-10-19(9-3-1)11-5-6-12-20-13-8-18-17(20)16-7-14-21-15-16/h7-8,13-15H,1-6,9-12H2
• InChIKey: ZPYDBQYXPDWXTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[2-(furan-3-yl)-1H-imidazol-1-yl]butyl}azepane
• IUPAC Traditional name: 1-{4-[2-(furan-3-yl)imidazol-1-yl]butyl}azepane
• Synonyms: 1-{4-[2-(3-furyl)-1H-imidazol-1-yl]butyl}azepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.7406289
• LogD (pH = 7.4): 0.27016848
• Log P: 3.1343694
• Molar Refractivity: 95.7966 cm^3
• Polarizability: 33.420937 Å^3
• Polar Surface Area: 34.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.16
• LOG S: -2.99
• Polar Surface Area: 34.2 Å^2
• Rotatable Bonds: 6