N-[(2,3-difluoro-4-methylphenyl)methyl]-5-[4-(1H-1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 623095
• Molecular Formular: C21H17F2N5O3
• Molecular Mass: 425.3881864
• Monoisotopic Mass: 425.12994587
• SMILES: c1(noc(c1)COc1ccc(n2ncnc2)cc1)C(=O)NCc1c(c(c(cc1)C)F)F
• Canonical SMILES: O=C(c1noc(c1)COc1ccc(cc1)n1cncn1)NCc1ccc(c(c1F)F)C
• InChI: InChI=1S/C21H17F2N5O3/c1-13-2-3-14(20(23)19(13)22)9-25-21(29)18-8-17(31-27-18)10-30-16-6-4-15(5-7-16)28-12-24-11-26-28/h2-8,11-12H,9-10H2,1H3,(H,25,29)
• InChIKey: WEXTZMWINBGQIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,3-difluoro-4-methylphenyl)methyl]-5-[4-(1H-1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-[(2,3-difluoro-4-methylphenyl)methyl]-5-[4-(1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• Synonyms: N-(2,3-difluoro-4-methylbenzyl)-5-{[4-(1H-1,2,4-triazol-1-yl)phenoxy]methyl}-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.063631
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.2072601
• LogD (pH = 7.4): 3.2073486
• Log P: 3.2073581
• Molar Refractivity: 109.6788 cm^3
• Polarizability: 40.11242 Å^3
• Polar Surface Area: 95.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.72
• LOG S: -6.2
• Polar Surface Area: 95.07 Å^2
• Rotatable Bonds: 7