3-[2-(3-phenoxyphenyl)-1H-imidazol-1-yl]pyrrolidin-2-one

• ChemBase ID: 528226
• Molecular Formular: C19H17N3O2
• Molecular Mass: 319.35718
• Monoisotopic Mass: 319.1320768
• SMILES: n1(c(ncc1)c1cc(Oc2ccccc2)ccc1)C1C(=O)NCC1
• Canonical SMILES: O=C1NCCC1n1ccnc1c1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C19H17N3O2/c23-19-17(9-10-21-19)22-12-11-20-18(22)14-5-4-8-16(13-14)24-15-6-2-1-3-7-15/h1-8,11-13,17H,9-10H2,(H,21,23)
• InChIKey: RYISDUWEZPFHSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(3-phenoxyphenyl)-1H-imidazol-1-yl]pyrrolidin-2-one
• IUPAC Traditional name: 3-[2-(3-phenoxyphenyl)imidazol-1-yl]pyrrolidin-2-one
• Synonyms: 3-[2-(3-phenoxyphenyl)-1H-imidazol-1-yl]pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.599465
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0791326
• LogD (pH = 7.4): 2.5829394
• Log P: 2.598617
• Molar Refractivity: 100.6971 cm^3
• Polarizability: 35.582684 Å^3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.64
• LOG S: -2.93
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 4