5-[3-(2-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-3,5-dimethyl-4,5-dihydro-1,2-oxazole

• ChemBase ID: 661157
• Molecular Formular: C18H18FN3O3
• Molecular Mass: 343.3522232
• Monoisotopic Mass: 343.13321967
• SMILES: c12c(noc2CCN(C(=O)C2(ON=C(C2)C)C)C1)c1c(F)cccc1
• Canonical SMILES: CC1=NOC(C1)(C)C(=O)N1CCc2c(C1)c(no2)c1ccccc1F
• InChI: InChI=1S/C18H18FN3O3/c1-11-9-18(2,25-20-11)17(23)22-8-7-15-13(10-22)16(21-24-15)12-5-3-4-6-14(12)19/h3-6H,7-10H2,1-2H3
• InChIKey: XRQVOJOMSAOMNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(2-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-3,5-dimethyl-4,5-dihydro-1,2-oxazole
• IUPAC Traditional name: 5-[3-(2-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-3,5-dimethyl-4H-1,2-oxazole
• Synonyms: 5-[(3,5-dimethyl-4,5-dihydroisoxazol-5-yl)carbonyl]-3-(2-fluorophenyl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1895285
• LogD (pH = 7.4): 2.191141
• Log P: 2.1911614
• Molar Refractivity: 89.1306 cm^3
• Polarizability: 34.70026 Å^3
• Polar Surface Area: 67.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.82
• LOG S: -4.11
• Polar Surface Area: 67.93 Å^2
• Rotatable Bonds: 2