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

• ChemBase ID: 705402
• Molecular Formular: C19H17F2N3O3
• Molecular Mass: 373.3533864
• Monoisotopic Mass: 373.12379786
• SMILES: c12c(noc2CCN(C(=O)c2noc(c2)CCC)C1)c1cc(c(cc1)F)F
• Canonical SMILES: CCCc1onc(c1)C(=O)N1CCc2c(C1)c(no2)c1ccc(c(c1)F)F
• InChI: InChI=1S/C19H17F2N3O3/c1-2-3-12-9-16(22-26-12)19(25)24-7-6-17-13(10-24)18(23-27-17)11-4-5-14(20)15(21)8-11/h4-5,8-9H,2-3,6-7,10H2,1H3
• InChIKey: ZZXKBDOKOHRWRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3269722
• LogD (pH = 7.4): 3.3269725
• Log P: 3.3269725
• Molar Refractivity: 94.8236 cm^3
• Polarizability: 35.36192 Å^3
• Polar Surface Area: 72.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.0
• LOG S: -5.24
• Polar Surface Area: 72.37 Å^2
• Rotatable Bonds: 2