6-chloro-2-{[5-(oxolan-3-yl)-4-phenyl-1H-imidazol-1-yl]methyl}-1H-1,3-benzodiazole

• ChemBase ID: 706609
• Molecular Formular: C21H19ClN4O
• Molecular Mass: 378.85476
• Monoisotopic Mass: 378.12473893
• SMILES: n1(c(c(nc1)c1ccccc1)C1COCC1)Cc1nc2c([nH]1)cc(cc2)Cl
• Canonical SMILES: Clc1ccc2c(c1)[nH]c(n2)Cn1cnc(c1C1COCC1)c1ccccc1
• InChI: InChI=1S/C21H19ClN4O/c22-16-6-7-17-18(10-16)25-19(24-17)11-26-13-23-20(14-4-2-1-3-5-14)21(26)15-8-9-27-12-15/h1-7,10,13,15H,8-9,11-12H2,(H,24,25)
• InChIKey: JAWMHFSKGWVZSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-{[5-(oxolan-3-yl)-4-phenyl-1H-imidazol-1-yl]methyl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-chloro-2-{[5-(oxolan-3-yl)-4-phenylimidazol-1-yl]methyl}-3H-1,3-benzodiazole
• Synonyms: 6-chloro-2-{[4-phenyl-5-(tetrahydrofuran-3-yl)-1H-imidazol-1-yl]methyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.686346
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8966599
• LogD (pH = 7.4): 3.6431282
• Log P: 3.6609983
• Molar Refractivity: 105.3234 cm^3
• Polarizability: 42.896034 Å^3
• Polar Surface Area: 55.73 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: 3.48
• LOG S: -4.93
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 4