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

• ChemBase ID: 321499
• Molecular Formular: C23H21N5O3
• Molecular Mass: 415.44454
• Monoisotopic Mass: 415.16443956
• SMILES: c1(noc(c1)COc1ccc(n2ncnc2)cc1)C(=O)NC1c2c(CCC1)cccc2
• Canonical SMILES: O=C(c1noc(c1)COc1ccc(cc1)n1cncn1)NC1CCCc2c1cccc2
• InChI: InChI=1S/C23H21N5O3/c29-23(26-21-7-3-5-16-4-1-2-6-20(16)21)22-12-19(31-27-22)13-30-18-10-8-17(9-11-18)28-15-24-14-25-28/h1-2,4,6,8-12,14-15,21H,3,5,7,13H2,(H,26,29)
• InChIKey: LBONGJVWVUJJBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 12.28642
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.3972278
• LogD (pH = 7.4): 3.3973196
• Log P: 3.3973258
• Molar Refractivity: 116.3866 cm^3
• Polarizability: 43.612564 Å^3
• Polar Surface Area: 95.07 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 7
• H Donor: 1
• Log P: 3.97
• LOG S: -5.95
• Polar Surface Area: 95.07 Å^2