2-benzyl-N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}-1,3-benzoxazole-5-carboxamide

• ChemBase ID: 540490
• Molecular Formular: C26H23N3O3
• Molecular Mass: 425.47912
• Monoisotopic Mass: 425.17394161
• SMILES: n1c(oc2c1cc(C(=O)NCc1ccc(N3C(=O)CCC3)cc1)cc2)Cc1ccccc1
• Canonical SMILES: O=C1CCCN1c1ccc(cc1)CNC(=O)c1ccc2c(c1)nc(o2)Cc1ccccc1
• InChI: InChI=1S/C26H23N3O3/c30-25-7-4-14-29(25)21-11-8-19(9-12-21)17-27-26(31)20-10-13-23-22(16-20)28-24(32-23)15-18-5-2-1-3-6-18/h1-3,5-6,8-13,16H,4,7,14-15,17H2,(H,27,31)
• InChIKey: HHZNSZDFEJSTSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}-1,3-benzoxazole-5-carboxamide
• IUPAC Traditional name: 2-benzyl-N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}-1,3-benzoxazole-5-carboxamide
• Synonyms: 2-benzyl-N-[4-(2-oxo-1-pyrrolidinyl)benzyl]-1,3-benzoxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.473536
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4048378
• LogD (pH = 7.4): 3.4048388
• Log P: 3.4048388
• Molar Refractivity: 121.3476 cm^3
• Polarizability: 47.282627 Å^3
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.46
• LOG S: -6.66
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 6