1-{[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine-3-carbonitrile

• ChemBase ID: 498505
• Molecular Formular: C20H25N3O2
• Molecular Mass: 339.4314
• Monoisotopic Mass: 339.19467706
• SMILES: c1(nc(c(o1)C)CN1CC(C#N)CCC1)c1c(c(c(cc1)OC)C)C
• Canonical SMILES: N#CC1CCCN(C1)Cc1nc(oc1C)c1ccc(c(c1C)C)OC
• InChI: InChI=1S/C20H25N3O2/c1-13-14(2)19(24-4)8-7-17(13)20-22-18(15(3)25-20)12-23-9-5-6-16(10-21)11-23/h7-8,16H,5-6,9,11-12H2,1-4H3
• InChIKey: IXCQHBNLBGNNRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine-3-carbonitrile
• IUPAC Traditional name: 1-{[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine-3-carbonitrile
• Synonyms: 1-{[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine-3-carbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.899533
• LogD (pH = 7.4): 3.3096826
• Log P: 3.318476
• Molar Refractivity: 108.792 cm^3
• Polarizability: 37.919506 Å^3
• Polar Surface Area: 62.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.37
• LOG S: -3.81
• Polar Surface Area: 62.29 Å^2
• Rotatable Bonds: 4