5-(2,4-difluorophenoxymethyl)-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 354936
• Molecular Formular: C21H16F2N4O4
• Molecular Mass: 426.3729464
• Monoisotopic Mass: 426.11396145
• SMILES: c1(noc(c1)COc1c(cc(cc1)F)F)C(=O)N(Cc1nc(no1)c1ccccc1)C
• Canonical SMILES: Fc1ccc(c(c1)F)OCc1onc(c1)C(=O)N(Cc1onc(n1)c1ccccc1)C
• InChI: InChI=1S/C21H16F2N4O4/c1-27(11-19-24-20(26-31-19)13-5-3-2-4-6-13)21(28)17-10-15(30-25-17)12-29-18-8-7-14(22)9-16(18)23/h2-10H,11-12H2,1H3
• InChIKey: ACFXJDXUHHKESG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.8396952
• LogD (pH = 7.4): 3.8396952
• Log P: 3.8396952
• Molar Refractivity: 117.3527 cm^3
• Polarizability: 39.435143 Å^3
• Polar Surface Area: 94.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.7
• LOG S: -4.72
• Polar Surface Area: 94.49 Å^2
• Rotatable Bonds: 7