1-{1-[5-(2-chlorophenyl)furan-2-carbonyl]pyrrolidin-3-yl}-1H-imidazole

• ChemBase ID: 654155
• Molecular Formular: C18H16ClN3O2
• Molecular Mass: 341.79154
• Monoisotopic Mass: 341.09310445
• SMILES: N1(C(=O)c2oc(c3c(Cl)cccc3)cc2)CC(n2cncc2)CC1
• Canonical SMILES: O=C(c1ccc(o1)c1ccccc1Cl)N1CCC(C1)n1cncc1
• InChI: InChI=1S/C18H16ClN3O2/c19-15-4-2-1-3-14(15)16-5-6-17(24-16)18(23)21-9-7-13(11-21)22-10-8-20-12-22/h1-6,8,10,12-13H,7,9,11H2
• InChIKey: BUTZXIMHVWPNNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[5-(2-chlorophenyl)furan-2-carbonyl]pyrrolidin-3-yl}-1H-imidazole
• IUPAC Traditional name: 1-{1-[5-(2-chlorophenyl)furan-2-carbonyl]pyrrolidin-3-yl}imidazole
• Synonyms: 1-{1-[5-(2-chlorophenyl)-2-furoyl]pyrrolidin-3-yl}-1H-imidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.829693
• LogD (pH = 7.4): 2.2942915
• Log P: 2.357885
• Molar Refractivity: 91.6463 cm^3
• Polarizability: 35.910625 Å^3
• Polar Surface Area: 51.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.24
• LOG S: -3.61
• Polar Surface Area: 51.27 Å^2
• Rotatable Bonds: 3