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

• ChemBase ID: 732234
• Molecular Formular: C18H19F2N3O2
• Molecular Mass: 347.3591664
• Monoisotopic Mass: 347.1445333
• SMILES: c12c(noc1CCN(C2)CC1ON=C(C1)CC)c1cc(c(cc1)F)F
• Canonical SMILES: CCC1=NOC(C1)CN1CCc2c(C1)c(no2)c1ccc(c(c1)F)F
• InChI: InChI=1S/C18H19F2N3O2/c1-2-12-8-13(24-21-12)9-23-6-5-17-14(10-23)18(22-25-17)11-3-4-15(19)16(20)7-11/h3-4,7,13H,2,5-6,8-10H2,1H3
• InChIKey: VMLNXBKFHAGWSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[3-(3,4-difluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-3-ethyl-4,5-dihydro-1,2-oxazole
• IUPAC Traditional name: 5-{[3-(3,4-difluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-3-ethyl-4,5-dihydro-1,2-oxazole
• Synonyms: 3-(3,4-difluorophenyl)-5-[(3-ethyl-4,5-dihydroisoxazol-5-yl)methyl]-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5246348
• LogD (pH = 7.4): 3.0835514
• Log P: 3.3496957
• Molar Refractivity: 89.5044 cm^3
• Polarizability: 34.6003 Å^3
• Polar Surface Area: 50.86 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: 2.78
• LOG S: -4.11
• Polar Surface Area: 50.86 Å^2
• Rotatable Bonds: 4