3-(1H-1,3-benzodiazol-2-yl)-N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]azetidine-1-carboxamide

• ChemBase ID: 518379
• Molecular Formular: C22H23N5O2
• Molecular Mass: 389.45032
• Monoisotopic Mass: 389.185175
• SMILES: c1(nc2c([nH]1)cccc2)C1CN(C(=O)Nc2cc(c(N3C(=O)CCC3)cc2)C)C1
• Canonical SMILES: O=C(N1CC(C1)c1nc2c([nH]1)cccc2)Nc1ccc(c(c1)C)N1CCCC1=O
• InChI: InChI=1S/C22H23N5O2/c1-14-11-16(8-9-19(14)27-10-4-7-20(27)28)23-22(29)26-12-15(13-26)21-24-17-5-2-3-6-18(17)25-21/h2-3,5-6,8-9,11,15H,4,7,10,12-13H2,1H3,(H,23,29)(H,24,25)
• InChIKey: AYOZRUHUFITLTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,3-benzodiazol-2-yl)-N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]azetidine-1-carboxamide
• IUPAC Traditional name: 3-(1H-1,3-benzodiazol-2-yl)-N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]azetidine-1-carboxamide
• Synonyms: 3-(1H-benzimidazol-2-yl)-N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]azetidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.691421
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0800931
• LogD (pH = 7.4): 2.2656217
• Log P: 2.2686663
• Molar Refractivity: 110.9439 cm^3
• Polarizability: 42.801594 Å^3
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.56
• LOG S: -3.37
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 3