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

• ChemBase ID: 389568
• Molecular Formular: C19H18FN3O3
• Molecular Mass: 355.3629232
• Monoisotopic Mass: 355.13321967
• SMILES: c1(nc(oc1)COc1ccc(F)cc1)C(=O)NCCc1ncccc1C
• Canonical SMILES: Fc1ccc(cc1)OCc1occ(n1)C(=O)NCCc1ncccc1C
• InChI: InChI=1S/C19H18FN3O3/c1-13-3-2-9-21-16(13)8-10-22-19(24)17-11-26-18(23-17)12-25-15-6-4-14(20)5-7-15/h2-7,9,11H,8,10,12H2,1H3,(H,22,24)
• InChIKey: YJGZSFWMKXFDHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorophenoxymethyl)-N-[2-(3-methylpyridin-2-yl)ethyl]-1,3-oxazole-4-carboxamide
• IUPAC Traditional name: 2-(4-fluorophenoxymethyl)-N-[2-(3-methylpyridin-2-yl)ethyl]-1,3-oxazole-4-carboxamide
• Synonyms: 2-[(4-fluorophenoxy)methyl]-N-[2-(3-methyl-2-pyridinyl)ethyl]-1,3-oxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.212916
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3655052
• LogD (pH = 7.4): 2.4947264
• Log P: 2.4966807
• Molar Refractivity: 92.6638 cm^3
• Polarizability: 35.122055 Å^3
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.65
• LOG S: -4.98
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 7