2-[1-(1-methoxybutan-2-yl)-4-phenyl-1H-imidazol-5-yl]benzonitrile

• ChemBase ID: 719566
• Molecular Formular: C21H21N3O
• Molecular Mass: 331.41094
• Monoisotopic Mass: 331.16846231
• SMILES: c1(n(cnc1c1ccccc1)C(COC)CC)c1c(C#N)cccc1
• Canonical SMILES: COCC(n1cnc(c1c1ccccc1C#N)c1ccccc1)CC
• InChI: InChI=1S/C21H21N3O/c1-3-18(14-25-2)24-15-23-20(16-9-5-4-6-10-16)21(24)19-12-8-7-11-17(19)13-22/h4-12,15,18H,3,14H2,1-2H3
• InChIKey: NBVZDLLNKQXQPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(1-methoxybutan-2-yl)-4-phenyl-1H-imidazol-5-yl]benzonitrile
• IUPAC Traditional name: 2-[3-(1-methoxybutan-2-yl)-5-phenylimidazol-4-yl]benzonitrile
• Synonyms: 2-{1-[1-(methoxymethyl)propyl]-4-phenyl-1H-imidazol-5-yl}benzonitrile

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 0
• Log P: 3.66
• LOG S: -5.01
• Polar Surface Area: 50.84 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3

JChem

• LogD (pH = 5.5): 4.2626653
• LogD (pH = 7.4): 4.4243507
• Log P: 4.426972
• Molar Refractivity: 99.3953 cm^3
• Polarizability: 40.81062 Å^3
• Polar Surface Area: 50.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0