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

• ChemBase ID: 410278
• Molecular Formular: C19H23N5O4
• Molecular Mass: 385.41702
• Monoisotopic Mass: 385.17500424
• SMILES: c1(noc(c1)COc1ccc(n2ncnc2)cc1)C(=O)NCCCOC(C)C
• Canonical SMILES: CC(OCCCNC(=O)c1noc(c1)COc1ccc(cc1)n1ncnc1)C
• InChI: InChI=1S/C19H23N5O4/c1-14(2)26-9-3-8-21-19(25)18-10-17(28-23-18)11-27-16-6-4-15(5-7-16)24-13-20-12-22-24/h4-7,10,12-14H,3,8-9,11H2,1-2H3,(H,21,25)
• InChIKey: JKEAYINEKXZFAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.179497
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.470329
• LogD (pH = 7.4): 1.4704193
• Log P: 1.4704269
• Molar Refractivity: 104.6685 cm^3
• Polarizability: 39.243637 Å^3
• Polar Surface Area: 104.3 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 2.24
• LOG S: -5.0
• Polar Surface Area: 104.3 Å^2
• Rotatable Bonds: 9