3-[2-(2,4-dimethoxy-3-methylphenyl)-1H-imidazol-1-yl]benzonitrile

• ChemBase ID: 839237
• Molecular Formular: C19H17N3O2
• Molecular Mass: 319.35718
• Monoisotopic Mass: 319.1320768
• SMILES: c1(c2c(c(c(cc2)OC)C)OC)n(c2cc(C#N)ccc2)ccn1
• Canonical SMILES: COc1c(C)c(OC)ccc1c1nccn1c1cccc(c1)C#N
• InChI: InChI=1S/C19H17N3O2/c1-13-17(23-2)8-7-16(18(13)24-3)19-21-9-10-22(19)15-6-4-5-14(11-15)12-20/h4-11H,1-3H3
• InChIKey: ZTCYMJPVXRDEHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(2,4-dimethoxy-3-methylphenyl)-1H-imidazol-1-yl]benzonitrile
• IUPAC Traditional name: 3-[2-(2,4-dimethoxy-3-methylphenyl)imidazol-1-yl]benzonitrile
• Synonyms: 3-[2-(2,4-dimethoxy-3-methylphenyl)-1H-imidazol-1-yl]benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.512848
• LogD (pH = 7.4): 3.8093383
• Log P: 3.8153555
• Molar Refractivity: 112.7972 cm^3
• Polarizability: 36.329166 Å^3
• Polar Surface Area: 60.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.1
• LOG S: -5.29
• Polar Surface Area: 60.07 Å^2
• Rotatable Bonds: 4