N-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}-3-(4H-1,2,4-triazol-4-yl)benzamide

• ChemBase ID: 440455
• Molecular Formular: C17H19N5O2
• Molecular Mass: 325.36506
• Monoisotopic Mass: 325.15387487
• SMILES: n1(c2cc(C(=O)NCc3noc(c3)CC(C)C)ccc2)cnnc1
• Canonical SMILES: CC(Cc1onc(c1)CNC(=O)c1cccc(c1)n1cnnc1)C
• InChI: InChI=1S/C17H19N5O2/c1-12(2)6-16-8-14(21-24-16)9-18-17(23)13-4-3-5-15(7-13)22-10-19-20-11-22/h3-5,7-8,10-12H,6,9H2,1-2H3,(H,18,23)
• InChIKey: CZJXMDOXOBTKQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}-3-(4H-1,2,4-triazol-4-yl)benzamide
• IUPAC Traditional name: N-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}-3-(1,2,4-triazol-4-yl)benzamide
• Synonyms: N-[(5-isobutyl-3-isoxazolyl)methyl]-3-(4H-1,2,4-triazol-4-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.926311
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4743
• LogD (pH = 7.4): 1.4744352
• Log P: 1.4744369
• Molar Refractivity: 102.5534 cm^3
• Polarizability: 34.082302 Å^3
• Polar Surface Area: 85.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.79
• LOG S: -3.1
• Polar Surface Area: 85.84 Å^2
• Rotatable Bonds: 6