3-{3-[5-(oxolan-3-yl)-4-phenyl-1H-imidazol-1-yl]propyl}pyridine

• ChemBase ID: 340546
• Molecular Formular: C21H23N3O
• Molecular Mass: 333.42682
• Monoisotopic Mass: 333.18411237
• SMILES: n1c(c(n(c1)CCCc1cnccc1)C1COCC1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1ncn(c1C1CCOC1)CCCc1cccnc1
• InChI: InChI=1S/C21H23N3O/c1-2-8-18(9-3-1)20-21(19-10-13-25-15-19)24(16-23-20)12-5-7-17-6-4-11-22-14-17/h1-4,6,8-9,11,14,16,19H,5,7,10,12-13,15H2
• InChIKey: YASCXQJHADNWKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-[5-(oxolan-3-yl)-4-phenyl-1H-imidazol-1-yl]propyl}pyridine
• IUPAC Traditional name: 3-{3-[5-(oxolan-3-yl)-4-phenylimidazol-1-yl]propyl}pyridine
• Synonyms: 3-{3-[4-phenyl-5-(tetrahydrofuran-3-yl)-1H-imidazol-1-yl]propyl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4690223
• LogD (pH = 7.4): 3.195028
• Log P: 3.2130864
• Molar Refractivity: 99.4802 cm^3
• Polarizability: 39.447292 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.33
• LOG S: -3.17
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 6