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

• ChemBase ID: 498550
• Molecular Formular: C17H17N5O4
• Molecular Mass: 355.34798
• Monoisotopic Mass: 355.12805405
• SMILES: c1(noc(c1)COc1ccc(n2ncnc2)cc1)C(=O)NC1CCOC1
• Canonical SMILES: O=C(c1noc(c1)COc1ccc(cc1)n1cncn1)NC1COCC1
• InChI: InChI=1S/C17H17N5O4/c23-17(20-12-5-6-24-8-12)16-7-15(26-21-16)9-25-14-3-1-13(2-4-14)22-11-18-10-19-22/h1-4,7,10-12H,5-6,8-9H2,(H,20,23)
• InChIKey: LKZUDJJKBCQLAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.274085
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.5851882
• LogD (pH = 7.4): 0.5852797
• Log P: 0.5852861
• Molar Refractivity: 93.2023 cm^3
• Polarizability: 34.866528 Å^3
• Polar Surface Area: 104.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 1.05
• LOG S: -3.7
• Polar Surface Area: 104.3 Å^2
• Rotatable Bonds: 6