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

• ChemBase ID: 353473
• Molecular Formular: C18H16N6O3
• Molecular Mass: 364.35804
• Monoisotopic Mass: 364.1283884
• SMILES: n1(nnnc1C)c1ccc(CC(=O)NCc2cc(on2)c2occc2)cc1
• Canonical SMILES: O=C(Cc1ccc(cc1)n1nnnc1C)NCc1noc(c1)c1ccco1
• InChI: InChI=1S/C18H16N6O3/c1-12-20-22-23-24(12)15-6-4-13(5-7-15)9-18(25)19-11-14-10-17(27-21-14)16-3-2-8-26-16/h2-8,10H,9,11H2,1H3,(H,19,25)
• InChIKey: FOCGAXDXDTWDEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.351041
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.98617977
• LogD (pH = 7.4): 0.9861797
• Log P: 0.9861802
• Molar Refractivity: 98.3971 cm^3
• Polarizability: 37.575893 Å^3
• Polar Surface Area: 111.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.62
• LOG S: -2.39
• Polar Surface Area: 111.87 Å^2
• Rotatable Bonds: 6