5-fluoro-2-(1-{[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}pyrrolidin-2-yl)-1H-1,3-benzodiazole

• ChemBase ID: 374452
• Molecular Formular: C18H16FN5O2
• Molecular Mass: 353.3503432
• Monoisotopic Mass: 353.128803
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(Cc2nc(no2)c2occc2)CCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCN1Cc1onc(n1)c1ccco1
• InChI: InChI=1S/C18H16FN5O2/c19-11-5-6-12-13(9-11)21-17(20-12)14-3-1-7-24(14)10-16-22-18(23-26-16)15-4-2-8-25-15/h2,4-6,8-9,14H,1,3,7,10H2,(H,20,21)
• InChIKey: WKGACKGDFGNQGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2-(1-{[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}pyrrolidin-2-yl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-fluoro-2-(1-{[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}pyrrolidin-2-yl)-1H-1,3-benzodiazole
• Synonyms: 5-fluoro-2-(1-{[3-(2-furyl)-1,2,4-oxadiazol-5-yl]methyl}-2-pyrrolidinyl)-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.477216
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7199984
• LogD (pH = 7.4): 3.2069361
• Log P: 3.2184057
• Molar Refractivity: 102.6986 cm^3
• Polarizability: 36.181282 Å^3
• Polar Surface Area: 83.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.09
• LOG S: -3.41
• Polar Surface Area: 83.98 Å^2
• Rotatable Bonds: 4