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

• ChemBase ID: 826309
• Molecular Formular: C21H21FN4O2
• Molecular Mass: 380.4154432
• Monoisotopic Mass: 380.16485415
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(Cc2nc(c3cocc3)oc2C)CCCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCCN1Cc1nc(oc1C)c1cocc1
• InChI: InChI=1S/C21H21FN4O2/c1-13-18(25-21(28-13)14-7-9-27-12-14)11-26-8-3-2-4-19(26)20-23-16-6-5-15(22)10-17(16)24-20/h5-7,9-10,12,19H,2-4,8,11H2,1H3,(H,23,24)
• InChIKey: DFIWKMJATIYCEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.477262
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8363783
• LogD (pH = 7.4): 3.5663335
• Log P: 3.591505
• Molar Refractivity: 112.5064 cm^3
• Polarizability: 40.62634 Å^3
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.74
• LOG S: -4.42
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 4