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

• ChemBase ID: 688654
• Molecular Formular: C18H18FN5O2
• Molecular Mass: 355.3662232
• Monoisotopic Mass: 355.14445306
• SMILES: c12c(noc2CCN(C(=O)C(Cn2ncnc2)C)C1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1noc2c1CN(CC2)C(=O)C(Cn1cncn1)C
• InChI: InChI=1S/C18H18FN5O2/c1-12(8-24-11-20-10-21-24)18(25)23-6-5-16-15(9-23)17(22-26-16)13-3-2-4-14(19)7-13/h2-4,7,10-12H,5-6,8-9H2,1H3
• InChIKey: WOMZMRNDOWEXBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6087204
• LogD (pH = 7.4): 1.6089593
• Log P: 1.6089624
• Molar Refractivity: 105.4423 cm^3
• Polarizability: 35.84265 Å^3
• Polar Surface Area: 77.05 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: 0.68
• LOG S: -2.37
• Polar Surface Area: 77.05 Å^2
• Rotatable Bonds: 4