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

• ChemBase ID: 522873
• Molecular Formular: C17H20FN5O2
• Molecular Mass: 345.3714032
• Monoisotopic Mass: 345.16010313
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(Cc2nc(no2)CCOC)CCC1
• Canonical SMILES: COCCc1noc(n1)CN1CCCC1c1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C17H20FN5O2/c1-24-8-6-15-21-16(25-22-15)10-23-7-2-3-14(23)17-19-12-5-4-11(18)9-13(12)20-17/h4-5,9,14H,2-3,6-8,10H2,1H3,(H,19,20)
• InChIKey: JWUPGDUJSOXTNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.477216
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9325678
• LogD (pH = 7.4): 2.2740579
• Log P: 2.2806807
• Molar Refractivity: 90.6738 cm^3
• Polarizability: 35.17345 Å^3
• Polar Surface Area: 80.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.8
• LOG S: -2.25
• Polar Surface Area: 80.07 Å^2
• Rotatable Bonds: 6