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

• ChemBase ID: 680527
• Molecular Formular: C18H21N5O3
• Molecular Mass: 355.39104
• Monoisotopic Mass: 355.16443956
• SMILES: c1(noc(c1)COc1ccc(n2ncnc2)cc1)C(=O)NC(CC)CC
• Canonical SMILES: CCC(NC(=O)c1noc(c1)COc1ccc(cc1)n1ncnc1)CC
• InChI: InChI=1S/C18H21N5O3/c1-3-13(4-2)21-18(24)17-9-16(26-22-17)10-25-15-7-5-14(6-8-15)23-12-19-11-20-23/h5-9,11-13H,3-4,10H2,1-2H3,(H,21,24)
• InChIKey: FQXVKJOFUITKNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.302059
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5023897
• LogD (pH = 7.4): 2.5024815
• Log P: 2.5024874
• Molar Refractivity: 97.8076 cm^3
• Polarizability: 36.688293 Å^3
• Polar Surface Area: 95.07 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.34
• LOG S: -2.94
• Polar Surface Area: 95.07 Å^2
• Rotatable Bonds: 8