1-[3-(3,4-difluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-3-(pyridin-3-yl)propan-1-one

• ChemBase ID: 635451
• Molecular Formular: C20H17F2N3O2
• Molecular Mass: 369.3646864
• Monoisotopic Mass: 369.12888324
• SMILES: c12c(noc1CCN(C2)C(=O)CCc1cnccc1)c1cc(c(cc1)F)F
• Canonical SMILES: O=C(N1CCc2c(C1)c(no2)c1ccc(c(c1)F)F)CCc1cccnc1
• InChI: InChI=1S/C20H17F2N3O2/c21-16-5-4-14(10-17(16)22)20-15-12-25(9-7-18(15)27-24-20)19(26)6-3-13-2-1-8-23-11-13/h1-2,4-5,8,10-11H,3,6-7,9,12H2
• InChIKey: KVNYFAQYYMKEHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(3,4-difluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-3-(pyridin-3-yl)propan-1-one
• IUPAC Traditional name: 1-[3-(3,4-difluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-3-(pyridin-3-yl)propan-1-one
• Synonyms: 3-(3,4-difluorophenyl)-5-[3-(3-pyridinyl)propanoyl]-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5250742
• LogD (pH = 7.4): 2.615664
• Log P: 2.616986
• Molar Refractivity: 95.9744 cm^3
• Polarizability: 36.82841 Å^3
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.34
• LOG S: -4.27
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 4