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

• ChemBase ID: 748455
• Molecular Formular: C19H20F2N4O
• Molecular Mass: 358.3851064
• Monoisotopic Mass: 358.16051772
• SMILES: c12c(noc1CCN(C2)Cc1n(ccn1)CCC)c1cc(c(cc1)F)F
• Canonical SMILES: CCCn1ccnc1CN1CCc2c(C1)c(no2)c1ccc(c(c1)F)F
• InChI: InChI=1S/C19H20F2N4O/c1-2-7-25-9-6-22-18(25)12-24-8-5-17-14(11-24)19(23-26-17)13-3-4-15(20)16(21)10-13/h3-4,6,9-10H,2,5,7-8,11-12H2,1H3
• InChIKey: NIKYGGCXDZRTBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(3,4-difluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-1-propyl-1H-imidazole
• IUPAC Traditional name: 2-{[3-(3,4-difluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-1-propylimidazole
• Synonyms: 3-(3,4-difluorophenyl)-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): 2.3009021
• LogD (pH = 7.4): 3.074635
• Log P: 3.1110318
• Molar Refractivity: 95.6009 cm^3
• Polarizability: 36.525253 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: 2.4
• LOG S: -2.85
• Polar Surface Area: 47.09 Å^2
• Rotatable Bonds: 5