4-(4-phenyl-5-propyl-1H-imidazol-2-yl)pyrrolidin-2-one

• ChemBase ID: 435868
• Molecular Formular: C16H19N3O
• Molecular Mass: 269.34156
• Monoisotopic Mass: 269.15281224
• SMILES: n1c([nH]c(c1c1ccccc1)CCC)C1CC(=O)NC1
• Canonical SMILES: CCCc1[nH]c(nc1c1ccccc1)C1CNC(=O)C1
• InChI: InChI=1S/C16H19N3O/c1-2-6-13-15(11-7-4-3-5-8-11)19-16(18-13)12-9-14(20)17-10-12/h3-5,7-8,12H,2,6,9-10H2,1H3,(H,17,20)(H,18,19)
• InChIKey: RELBMCDRHLUEBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-phenyl-5-propyl-1H-imidazol-2-yl)pyrrolidin-2-one
• IUPAC Traditional name: 4-(4-phenyl-5-propyl-1H-imidazol-2-yl)pyrrolidin-2-one
• Synonyms: 4-(4-phenyl-5-propyl-1H-imidazol-2-yl)-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.357644
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.71534
• LogD (pH = 7.4): 2.1881788
• Log P: 2.199957
• Molar Refractivity: 78.1925 cm^3
• Polarizability: 31.400461 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.31
• LOG S: -3.45
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 4