4-[3-(3,4-difluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-2-(methylsulfanyl)-1,3-thiazole

• ChemBase ID: 471506
• Molecular Formular: C17H13F2N3O2S2
• Molecular Mass: 393.4308264
• Monoisotopic Mass: 393.04172511
• SMILES: c12c(noc2CCN(C(=O)c2nc(sc2)SC)C1)c1cc(c(cc1)F)F
• Canonical SMILES: CSc1scc(n1)C(=O)N1CCc2c(C1)c(no2)c1ccc(c(c1)F)F
• InChI: InChI=1S/C17H13F2N3O2S2/c1-25-17-20-13(8-26-17)16(23)22-5-4-14-10(7-22)15(21-24-14)9-2-3-11(18)12(19)6-9/h2-3,6,8H,4-5,7H2,1H3
• InChIKey: MFMRSLWKYXBBML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(3,4-difluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-2-(methylsulfanyl)-1,3-thiazole
• IUPAC Traditional name: 4-[3-(3,4-difluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-2-(methylsulfanyl)-1,3-thiazole
• Synonyms: 3-(3,4-difluorophenyl)-5-{[2-(methylthio)-1,3-thiazol-4-yl]carbonyl}-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7670345
• LogD (pH = 7.4): 3.7670348
• Log P: 3.7670348
• Molar Refractivity: 96.5475 cm^3
• Polarizability: 36.64575 Å^3
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.29
• LOG S: -4.5
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 2