2-(2-chlorophenyl)-5-methyl-4-{[2-(propan-2-yl)-1H-imidazol-1-yl]methyl}-1,3-oxazole

• ChemBase ID: 503696
• Molecular Formular: C17H18ClN3O
• Molecular Mass: 315.79732
• Monoisotopic Mass: 315.11383989
• SMILES: c1(nc(c(o1)C)Cn1c(ncc1)C(C)C)c1c(Cl)cccc1
• Canonical SMILES: Cc1oc(nc1Cn1ccnc1C(C)C)c1ccccc1Cl
• InChI: InChI=1S/C17H18ClN3O/c1-11(2)16-19-8-9-21(16)10-15-12(3)22-17(20-15)13-6-4-5-7-14(13)18/h4-9,11H,10H2,1-3H3
• InChIKey: UDBZSEVTMQUMAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chlorophenyl)-5-methyl-4-{[2-(propan-2-yl)-1H-imidazol-1-yl]methyl}-1,3-oxazole
• IUPAC Traditional name: 2-(2-chlorophenyl)-4-[(2-isopropylimidazol-1-yl)methyl]-5-methyl-1,3-oxazole
• Synonyms: 2-(2-chlorophenyl)-4-[(2-isopropyl-1H-imidazol-1-yl)methyl]-5-methyl-1,3-oxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0601158
• LogD (pH = 7.4): 3.876741
• Log P: 4.021251
• Molar Refractivity: 97.4075 cm^3
• Polarizability: 33.845196 Å^3
• Polar Surface Area: 43.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.3
• LOG S: -4.32
• Polar Surface Area: 43.85 Å^2
• Rotatable Bonds: 4