2-[3-(3-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]pyridine-3-carbonitrile

• ChemBase ID: 340533
• Molecular Formular: C18H13FN4O
• Molecular Mass: 320.3204232
• Monoisotopic Mass: 320.10733928
• SMILES: c12c(noc2CCN(C1)c1c(C#N)cccn1)c1cc(F)ccc1
• Canonical SMILES: N#Cc1cccnc1N1CCc2c(C1)c(no2)c1cccc(c1)F
• InChI: InChI=1S/C18H13FN4O/c19-14-5-1-3-12(9-14)17-15-11-23(8-6-16(15)24-22-17)18-13(10-20)4-2-7-21-18/h1-5,7,9H,6,8,11H2
• InChIKey: TVIWCIZDIPNSMN-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]pyridine-3-carbonitrile
• IUPAC Traditional name: 2-[3-(3-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]pyridine-3-carbonitrile
• Synonyms: 2-[3-(3-fluorophenyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]nicotinonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.3093276
• LogD (pH = 7.4): 3.310145
• Log P: 3.3101552
• Molar Refractivity: 88.6975 cm^3
• Polarizability: 33.30114 Å^3
• Polar Surface Area: 65.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.28
• LOG S: -3.75
• Polar Surface Area: 65.95 Å^2
• Rotatable Bonds: 2