5-(3-methyl-1-benzofuran-2-yl)-4-phenyl-1-(pyrrolidin-3-yl)-1H-imidazole

• ChemBase ID: 732627
• Molecular Formular: C22H21N3O
• Molecular Mass: 343.42164
• Monoisotopic Mass: 343.16846231
• SMILES: c1(c2oc3c(c2C)cccc3)n(cnc1c1ccccc1)C1CCNC1
• Canonical SMILES: Cc1c2ccccc2oc1c1c(ncn1C1CNCC1)c1ccccc1
• InChI: InChI=1S/C22H21N3O/c1-15-18-9-5-6-10-19(18)26-22(15)21-20(16-7-3-2-4-8-16)24-14-25(21)17-11-12-23-13-17/h2-10,14,17,23H,11-13H2,1H3
• InChIKey: JCUNGEVQEITLCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-methyl-1-benzofuran-2-yl)-4-phenyl-1-(pyrrolidin-3-yl)-1H-imidazole
• IUPAC Traditional name: 5-(3-methyl-1-benzofuran-2-yl)-4-phenyl-1-(pyrrolidin-3-yl)imidazole
• Synonyms: 5-(3-methyl-1-benzofuran-2-yl)-4-phenyl-1-pyrrolidin-3-yl-1H-imidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.58793
• LogD (pH = 7.4): 0.82622504
• Log P: 3.8550985
• Molar Refractivity: 102.7382 cm^3
• Polarizability: 43.47532 Å^3
• Polar Surface Area: 42.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 5.6
• LOG S: -5.48
• Polar Surface Area: 42.99 Å^2
• Rotatable Bonds: 3