3-{[5-(6-methyl-2H-1,3-benzodioxol-5-yl)-4-phenyl-1H-imidazol-1-yl]methyl}pyridine

• ChemBase ID: 850652
• Molecular Formular: C23H19N3O2
• Molecular Mass: 369.41586
• Monoisotopic Mass: 369.14772686
• SMILES: c1(n(cnc1c1ccccc1)Cc1cnccc1)c1cc2c(cc1C)OCO2
• Canonical SMILES: Cc1cc2OCOc2cc1c1n(cnc1c1ccccc1)Cc1cccnc1
• InChI: InChI=1S/C23H19N3O2/c1-16-10-20-21(28-15-27-20)11-19(16)23-22(18-7-3-2-4-8-18)25-14-26(23)13-17-6-5-9-24-12-17/h2-12,14H,13,15H2,1H3
• InChIKey: HRJJPRUAZZNRIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[5-(6-methyl-2H-1,3-benzodioxol-5-yl)-4-phenyl-1H-imidazol-1-yl]methyl}pyridine
• IUPAC Traditional name: 3-{[5-(6-methyl-2H-1,3-benzodioxol-5-yl)-4-phenylimidazol-1-yl]methyl}pyridine
• Synonyms: 3-{[5-(6-methyl-1,3-benzodioxol-5-yl)-4-phenyl-1H-imidazol-1-yl]methyl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.9234815
• LogD (pH = 7.4): 4.3153944
• Log P: 4.3222094
• Molar Refractivity: 106.9512 cm^3
• Polarizability: 43.791782 Å^3
• Polar Surface Area: 49.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.69
• LOG S: -3.75
• Polar Surface Area: 49.17 Å^2
• Rotatable Bonds: 4