3-[(2,4-dimethylphenyl)[2-(furan-2-yl)-1H-imidazol-1-yl]methyl]pyridine

• ChemBase ID: 833216
• Molecular Formular: C21H19N3O
• Molecular Mass: 329.39506
• Monoisotopic Mass: 329.15281224
• SMILES: n1(c(ncc1)c1occc1)C(c1c(cc(cc1)C)C)c1cnccc1
• Canonical SMILES: Cc1ccc(c(c1)C)C(n1ccnc1c1ccco1)c1cccnc1
• InChI: InChI=1S/C21H19N3O/c1-15-7-8-18(16(2)13-15)20(17-5-3-9-22-14-17)24-11-10-23-21(24)19-6-4-12-25-19/h3-14,20H,1-2H3
• InChIKey: OPKXTTJVWFFQBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2,4-dimethylphenyl)[2-(furan-2-yl)-1H-imidazol-1-yl]methyl]pyridine
• IUPAC Traditional name: 3-[(2,4-dimethylphenyl)[2-(furan-2-yl)imidazol-1-yl]methyl]pyridine
• Synonyms: 3-{(2,4-dimethylphenyl)[2-(2-furyl)-1H-imidazol-1-yl]methyl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.291606
• LogD (pH = 7.4): 4.478575
• Log P: 4.4813523
• Molar Refractivity: 108.2229 cm^3
• Polarizability: 37.88272 Å^3
• Polar Surface Area: 43.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.23
• LOG S: -3.06
• Polar Surface Area: 43.85 Å^2
• Rotatable Bonds: 4