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

• ChemBase ID: 319723
• Molecular Formular: C21H20N6O3
• Molecular Mass: 404.4219
• Monoisotopic Mass: 404.15968853
• SMILES: c1(noc(c1)COc1ccc(n2ncnc2)cc1)C(=O)N(CCc1ncccc1)C
• Canonical SMILES: CN(C(=O)c1noc(c1)COc1ccc(cc1)n1cncn1)CCc1ccccn1
• InChI: InChI=1S/C21H20N6O3/c1-26(11-9-16-4-2-3-10-23-16)21(28)20-12-19(30-25-20)13-29-18-7-5-17(6-8-18)27-15-22-14-24-27/h2-8,10,12,14-15H,9,11,13H2,1H3
• InChIKey: XYKDXSQXLNQNRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.6889504
• LogD (pH = 7.4): 1.7324355
• Log P: 1.7330211
• Molar Refractivity: 111.1218 cm^3
• Polarizability: 41.69558 Å^3
• Polar Surface Area: 99.17 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 1.09
• LOG S: -3.84
• Polar Surface Area: 99.17 Å^2
• Rotatable Bonds: 8