1-tert-butyl-N-[3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propyl]-5-oxopyrrolidine-3-carboxamide

• ChemBase ID: 411356
• Molecular Formular: C19H25FN4O2
• Molecular Mass: 360.4258032
• Monoisotopic Mass: 360.19615428
• SMILES: N1(C(=O)CC(C1)C(=O)NCCCc1nc2c([nH]1)ccc(c2)F)C(C)(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)C(C)(C)C)NCCCc1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C19H25FN4O2/c1-19(2,3)24-11-12(9-17(24)25)18(26)21-8-4-5-16-22-14-7-6-13(20)10-15(14)23-16/h6-7,10,12H,4-5,8-9,11H2,1-3H3,(H,21,26)(H,22,23)
• InChIKey: JLLPICRPCSMINN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl-N-[3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propyl]-5-oxopyrrolidine-3-carboxamide
• IUPAC Traditional name: 1-tert-butyl-N-[3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propyl]-5-oxopyrrolidine-3-carboxamide
• Synonyms: 1-tert-butyl-N-[3-(5-fluoro-1H-benzimidazol-2-yl)propyl]-5-oxo-3-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.9106865
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0045855
• LogD (pH = 7.4): 1.2415178
• Log P: 1.2456855
• Molar Refractivity: 96.2859 cm^3
• Polarizability: 38.09367 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.44
• LOG S: -3.06
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 6