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

• ChemBase ID: 637254
• Molecular Formular: C19H21FN4O
• Molecular Mass: 340.3946432
• Monoisotopic Mass: 340.16993953
• SMILES: c12c(noc1CCN(C2)Cc1n(ccn1)CCC)c1cc(F)ccc1
• Canonical SMILES: CCCn1ccnc1CN1CCc2c(C1)c(no2)c1cccc(c1)F
• InChI: InChI=1S/C19H21FN4O/c1-2-8-24-10-7-21-18(24)13-23-9-6-17-16(12-23)19(22-25-17)14-4-3-5-15(20)11-14/h3-5,7,10-11H,2,6,8-9,12-13H2,1H3
• InChIKey: JRCDFRADYXAZRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(3-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-1-propyl-1H-imidazole
• IUPAC Traditional name: 2-{[3-(3-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-1-propylimidazole
• Synonyms: 3-(3-fluorophenyl)-5-[(1-propyl-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): 2.098044
• LogD (pH = 7.4): 2.925885
• Log P: 2.9683297
• Molar Refractivity: 95.3845 cm^3
• Polarizability: 36.844547 Å^3
• Polar Surface Area: 47.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.56
• LOG S: -2.86
• Polar Surface Area: 47.09 Å^2
• Rotatable Bonds: 5