3-{2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-N-methylpropanamide

• ChemBase ID: 356352
• Molecular Formular: C23H24ClFN4O2
• Molecular Mass: 442.9136632
• Monoisotopic Mass: 442.15718193
• SMILES: c1(nc2c([nH]1)cc(cc2)F)CN(C(=O)CCC1(NC(=O)CC1)Cc1ccc(Cl)cc1)C
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N(Cc1nc2c([nH]1)cc(cc2)F)C)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C23H24ClFN4O2/c1-29(14-20-26-18-7-6-17(25)12-19(18)27-20)22(31)9-11-23(10-8-21(30)28-23)13-15-2-4-16(24)5-3-15/h2-7,12H,8-11,13-14H2,1H3,(H,26,27)(H,28,30)
• InChIKey: UNVDAAOVFRPSOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-N-methylpropanamide
• IUPAC Traditional name: 3-{2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl]-N-methylpropanamide
• Synonyms: 3-[2-(4-chlorobenzyl)-5-oxo-2-pyrrolidinyl]-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-N-methylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.06772
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.741981
• LogD (pH = 7.4): 2.8894083
• Log P: 2.891772
• Molar Refractivity: 116.2112 cm^3
• Polarizability: 45.871464 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.09
• LOG S: -4.15
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 7