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

• ChemBase ID: 395494
• Molecular Formular: C21H17F2N3O3
• Molecular Mass: 397.3747864
• Monoisotopic Mass: 397.12379786
• SMILES: c1(noc(c1)COc1c(cc(cc1)F)F)C(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: Fc1ccc(c(c1)F)OCc1onc(c1)C(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H17F2N3O3/c22-14-5-6-20(17(23)9-14)28-12-15-10-19(26-29-15)21(27)24-8-7-13-11-25-18-4-2-1-3-16(13)18/h1-6,9-11,25H,7-8,12H2,(H,24,27)
• InChIKey: SNRQSWYJSJECGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.176478
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.682061
• LogD (pH = 7.4): 3.6820545
• Log P: 3.682061
• Molar Refractivity: 102.9433 cm^3
• Polarizability: 39.10777 Å^3
• Polar Surface Area: 80.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.7
• LOG S: -6.58
• Polar Surface Area: 80.15 Å^2
• Rotatable Bonds: 7