3-(3,4-difluorophenyl)-5-(3-methylbut-2-en-1-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine

• ChemBase ID: 647482
• Molecular Formular: C17H18F2N2O
• Molecular Mass: 304.3344264
• Monoisotopic Mass: 304.13871965
• SMILES: c12c(noc1CCN(C2)CC=C(C)C)c1cc(c(cc1)F)F
• Canonical SMILES: CC(=CCN1CCc2c(C1)c(no2)c1ccc(c(c1)F)F)C
• InChI: InChI=1S/C17H18F2N2O/c1-11(2)5-7-21-8-6-16-13(10-21)17(20-22-16)12-3-4-14(18)15(19)9-12/h3-5,9H,6-8,10H2,1-2H3
• InChIKey: XWLKXKXFGVMBLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-difluorophenyl)-5-(3-methylbut-2-en-1-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• IUPAC Traditional name: 3-(3,4-difluorophenyl)-5-(3-methylbut-2-en-1-yl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• Synonyms: 3-(3,4-difluorophenyl)-5-(3-methylbut-2-en-1-yl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5030228
• LogD (pH = 7.4): 3.2100484
• Log P: 3.6901019
• Molar Refractivity: 83.6554 cm^3
• Polarizability: 31.77595 Å^3
• Polar Surface Area: 29.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.04
• LOG S: -3.01
• Polar Surface Area: 29.27 Å^2
• Rotatable Bonds: 3