2-benzyl-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]-1,3-benzoxazole-5-carboxamide

• ChemBase ID: 848018
• Molecular Formular: C25H20N4O2
• Molecular Mass: 408.4519
• Monoisotopic Mass: 408.1586259
• SMILES: n1c(oc2c1cc(C(=O)NCc1c(n[nH]c1)c1ccccc1)cc2)Cc1ccccc1
• Canonical SMILES: O=C(c1ccc2c(c1)nc(o2)Cc1ccccc1)NCc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C25H20N4O2/c30-25(26-15-20-16-27-29-24(20)18-9-5-2-6-10-18)19-11-12-22-21(14-19)28-23(31-22)13-17-7-3-1-4-8-17/h1-12,14,16H,13,15H2,(H,26,30)(H,27,29)
• InChIKey: FPIRMKHLQJAVAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]-1,3-benzoxazole-5-carboxamide
• IUPAC Traditional name: 2-benzyl-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]-1,3-benzoxazole-5-carboxamide
• Synonyms: 2-benzyl-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]-1,3-benzoxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.099069
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.413204
• LogD (pH = 7.4): 4.4133177
• Log P: 4.413319
• Molar Refractivity: 118.925 cm^3
• Polarizability: 47.24888 Å^3
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.39
• LOG S: -6.76
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 6