N-{[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl}-4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzamide

• ChemBase ID: 548389
• Molecular Formular: C20H18N6O2
• Molecular Mass: 374.39592
• Monoisotopic Mass: 374.14912385
• SMILES: n1nn(cn1)Cc1ccc(C(=O)NCc2noc(c2)c2ccc(cc2)C)cc1
• Canonical SMILES: Cc1ccc(cc1)c1onc(c1)CNC(=O)c1ccc(cc1)Cn1cnnn1
• InChI: InChI=1S/C20H18N6O2/c1-14-2-6-16(7-3-14)19-10-18(23-28-19)11-21-20(27)17-8-4-15(5-9-17)12-26-13-22-24-25-26/h2-10,13H,11-12H2,1H3,(H,21,27)
• InChIKey: AVNXNZWVLQDASI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl}-4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzamide
• IUPAC Traditional name: N-{[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl}-4-(1,2,3,4-tetrazol-1-ylmethyl)benzamide
• Synonyms: N-{[5-(4-methylphenyl)isoxazol-3-yl]methyl}-4-(1H-tetrazol-1-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.72492
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4026387
• LogD (pH = 7.4): 2.4026394
• Log P: 2.4026394
• Molar Refractivity: 117.7096 cm^3
• Polarizability: 39.711365 Å^3
• Polar Surface Area: 98.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.82
• LOG S: -4.34
• Polar Surface Area: 98.73 Å^2
• Rotatable Bonds: 6