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

• ChemBase ID: 820715
• Molecular Formular: C19H17F2N3O3
• Molecular Mass: 373.3533864
• Monoisotopic Mass: 373.12379786
• SMILES: c1(noc(c1)COc1c(cc(cc1)F)F)C(=O)NC(Cc1cnccc1)C
• Canonical SMILES: CC(NC(=O)c1noc(c1)COc1ccc(cc1F)F)Cc1cccnc1
• InChI: InChI=1S/C19H17F2N3O3/c1-12(7-13-3-2-6-22-10-13)23-19(25)17-9-15(27-24-17)11-26-18-5-4-14(20)8-16(18)21/h2-6,8-10,12H,7,11H2,1H3,(H,23,25)
• InChIKey: PCYOPDJGNZKYNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.301161
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6916537
• LogD (pH = 7.4): 2.780897
• Log P: 2.7822018
• Molar Refractivity: 94.1187 cm^3
• Polarizability: 34.95309 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: 2.52
• LOG S: -5.14
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 7