2-{[3-(4-chlorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-1-ethyl-1H-imidazole

• ChemBase ID: 848207
• Molecular Formular: C18H19ClN4O
• Molecular Mass: 342.82266
• Monoisotopic Mass: 342.12473893
• SMILES: c12c(noc1CCN(C2)Cc1n(ccn1)CC)c1ccc(cc1)Cl
• Canonical SMILES: CCn1ccnc1CN1CCc2c(C1)c(no2)c1ccc(cc1)Cl
• InChI: InChI=1S/C18H19ClN4O/c1-2-23-10-8-20-17(23)12-22-9-7-16-15(11-22)18(21-24-16)13-3-5-14(19)6-4-13/h3-6,8,10H,2,7,9,11-12H2,1H3
• InChIKey: ZZTUWZMJQCWENE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(4-chlorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-1-ethyl-1H-imidazole
• IUPAC Traditional name: 2-{[3-(4-chlorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-1-ethylimidazole
• Synonyms: 3-(4-chlorophenyl)-5-[(1-ethyl-1H-imidazol-2-yl)methyl]-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9770505
• LogD (pH = 7.4): 2.8578303
• Log P: 2.90715
• Molar Refractivity: 95.4489 cm^3
• Polarizability: 37.21525 Å^3
• Polar Surface Area: 47.09 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: 2.99
• LOG S: -3.54
• Polar Surface Area: 47.09 Å^2
• Rotatable Bonds: 3