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

• ChemBase ID: 826876
• Molecular Formular: C20H18FN5O
• Molecular Mass: 363.3882232
• Monoisotopic Mass: 363.14953844
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(Cc2oc(nn2)c2ccccc2)CCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCN1Cc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C20H18FN5O/c21-14-8-9-15-16(11-14)23-19(22-15)17-7-4-10-26(17)12-18-24-25-20(27-18)13-5-2-1-3-6-13/h1-3,5-6,8-9,11,17H,4,7,10,12H2,(H,22,23)
• InChIKey: WTUBRGHQWXBSLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.477217
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1649158
• LogD (pH = 7.4): 2.8187702
• Log P: 2.8383725
• Molar Refractivity: 110.3077 cm^3
• Polarizability: 39.27586 Å^3
• Polar Surface Area: 70.84 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: 2.58
• LOG S: -3.04
• Polar Surface Area: 70.84 Å^2
• Rotatable Bonds: 4