5-(3,4-difluorophenoxymethyl)-N-[1-(3-methylpyridin-2-yl)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 488340
• Molecular Formular: C19H17F2N3O3
• Molecular Mass: 373.3533864
• Monoisotopic Mass: 373.12379786
• SMILES: c1(noc(c1)COc1cc(c(cc1)F)F)C(=O)NC(c1ncccc1C)C
• Canonical SMILES: O=C(c1noc(c1)COc1ccc(c(c1)F)F)NC(c1ncccc1C)C
• InChI: InChI=1S/C19H17F2N3O3/c1-11-4-3-7-22-18(11)12(2)23-19(25)17-9-14(27-24-17)10-26-13-5-6-15(20)16(21)8-13/h3-9,12H,10H2,1-2H3,(H,23,25)
• InChIKey: HBRXXMAJYSGELF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3,4-difluorophenoxymethyl)-N-[1-(3-methylpyridin-2-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-(3,4-difluorophenoxymethyl)-N-[1-(3-methylpyridin-2-yl)ethyl]-1,2-oxazole-3-carboxamide
• Synonyms: 5-[(3,4-difluorophenoxy)methyl]-N-[1-(3-methylpyridin-2-yl)ethyl]isoxazole-3-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -2.19
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 1
• Log P: 1.83

JChem

• Molar Refractivity: 93.9578 cm^3
• Polarizability: 34.87802 Å^3
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 12.181642
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1926796
• LogD (pH = 7.4): 3.2399762
• Log P: 3.240623