1-{5-[4-(1H-1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carbonyl}azocane

• ChemBase ID: 787098
• Molecular Formular: C20H23N5O3
• Molecular Mass: 381.42832
• Monoisotopic Mass: 381.18008962
• SMILES: c1(noc(c1)COc1ccc(n2ncnc2)cc1)C(=O)N1CCCCCCC1
• Canonical SMILES: O=C(c1noc(c1)COc1ccc(cc1)n1cncn1)N1CCCCCCC1
• InChI: InChI=1S/C20H23N5O3/c26-20(24-10-4-2-1-3-5-11-24)19-12-18(28-23-19)13-27-17-8-6-16(7-9-17)25-15-21-14-22-25/h6-9,12,14-15H,1-5,10-11,13H2
• InChIKey: ASKVHMFAZLJXPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-[4-(1H-1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carbonyl}azocane
• IUPAC Traditional name: 1-{5-[4-(1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carbonyl}azocane
• Synonyms: 1-[(5-{[4-(1H-1,2,4-triazol-1-yl)phenoxy]methyl}-3-isoxazolyl)carbonyl]azocane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.6471415
• LogD (pH = 7.4): 2.647238
• Log P: 2.6472392
• Molar Refractivity: 105.8329 cm^3
• Polarizability: 39.63922 Å^3
• Polar Surface Area: 86.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.8
• LOG S: -3.65
• Polar Surface Area: 86.28 Å^2
• Rotatable Bonds: 5