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

• ChemBase ID: 681194
• Molecular Formular: C18H14F2N2O2S
• Molecular Mass: 360.3777664
• Monoisotopic Mass: 360.07440514
• SMILES: c12c(noc2CCN(C(=O)c2c(ccs2)C)C1)c1cc(c(cc1)F)F
• Canonical SMILES: Fc1ccc(cc1F)c1noc2c1CN(CC2)C(=O)c1sccc1C
• InChI: InChI=1S/C18H14F2N2O2S/c1-10-5-7-25-17(10)18(23)22-6-4-15-12(9-22)16(21-24-15)11-2-3-13(19)14(20)8-11/h2-3,5,7-8H,4,6,9H2,1H3
• InChIKey: KUDHJUILZSFLPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-difluorophenyl)-5-(3-methylthiophene-2-carbonyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• IUPAC Traditional name: 3-(3,4-difluorophenyl)-5-(3-methylthiophene-2-carbonyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• Synonyms: 3-(3,4-difluorophenyl)-5-[(3-methyl-2-thienyl)carbonyl]-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 3.68
• LOG S: -4.89
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 2
• H Acceptors: 3
• H Donor: 0

JChem

• Molar Refractivity: 91.41 cm^3
• Polarizability: 34.315533 Å^3
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.836227
• LogD (pH = 7.4): 3.8362272
• Log P: 3.8362272