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

• ChemBase ID: 560211
• Molecular Formular: C22H20N4O2
• Molecular Mass: 372.4198
• Monoisotopic Mass: 372.1586259
• SMILES: n1c(oc2c1cc(C(=O)NCc1n[nH]c(c1)C1CC1)cc2)Cc1ccccc1
• Canonical SMILES: O=C(c1ccc2c(c1)nc(o2)Cc1ccccc1)NCc1n[nH]c(c1)C1CC1
• InChI: InChI=1S/C22H20N4O2/c27-22(23-13-17-12-18(26-25-17)15-6-7-15)16-8-9-20-19(11-16)24-21(28-20)10-14-4-2-1-3-5-14/h1-5,8-9,11-12,15H,6-7,10,13H2,(H,23,27)(H,25,26)
• InChIKey: FCZHJXJHCMIVNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.871449
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0849228
• LogD (pH = 7.4): 3.0850444
• Log P: 3.085046
• Molar Refractivity: 105.9817 cm^3
• Polarizability: 40.970776 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: 3.31
• LOG S: -6.27
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 6