N-[4-(1-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-1H-1,2,3-triazol-4-yl)phenyl]acetamide

• ChemBase ID: 839814
• Molecular Formular: C18H15N5O3
• Molecular Mass: 349.3434
• Monoisotopic Mass: 349.11748937
• SMILES: n1nc(cn1Cc1cc(on1)c1occc1)c1ccc(NC(=O)C)cc1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)c1nnn(c1)Cc1noc(c1)c1ccco1
• InChI: InChI=1S/C18H15N5O3/c1-12(24)19-14-6-4-13(5-7-14)16-11-23(22-20-16)10-15-9-18(26-21-15)17-3-2-8-25-17/h2-9,11H,10H2,1H3,(H,19,24)
• InChIKey: VFEIYDYYXIKVSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(1-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-1H-1,2,3-triazol-4-yl)phenyl]acetamide
• IUPAC Traditional name: N-[4-(1-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-1,2,3-triazol-4-yl)phenyl]acetamide
• Synonyms: N-[4-(1-{[5-(2-furyl)isoxazol-3-yl]methyl}-1H-1,2,3-triazol-4-yl)phenyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.910649
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.088978
• LogD (pH = 7.4): 2.0889795
• Log P: 2.0889797
• Molar Refractivity: 105.8826 cm^3
• Polarizability: 37.259075 Å^3
• Polar Surface Area: 98.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.4
• LOG S: -2.94
• Polar Surface Area: 98.98 Å^2
• Rotatable Bonds: 5