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

• ChemBase ID: 693617
• Molecular Formular: C16H18FN5O2
• Molecular Mass: 331.3448232
• Monoisotopic Mass: 331.14445306
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(Cc2nc(on2)COC)CCC1
• Canonical SMILES: COCc1onc(n1)CN1CCCC1c1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C16H18FN5O2/c1-23-9-15-20-14(21-24-15)8-22-6-2-3-13(22)16-18-11-5-4-10(17)7-12(11)19-16/h4-5,7,13H,2-3,6,8-9H2,1H3,(H,18,19)
• InChIKey: FXFXOSVRYVTFLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.4772215
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9380589
• LogD (pH = 7.4): 2.087583
• Log P: 2.0899003
• Molar Refractivity: 85.9744 cm^3
• Polarizability: 33.414497 Å^3
• Polar Surface Area: 80.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.63
• LOG S: -2.0
• Polar Surface Area: 80.07 Å^2
• Rotatable Bonds: 5