3-(2-benzyl-5-oxopyrrolidin-2-yl)-N-methyl-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]propanamide

• ChemBase ID: 854118
• Molecular Formular: C25H27N3O3
• Molecular Mass: 417.50018
• Monoisotopic Mass: 417.20524174
• SMILES: n1c(cc(o1)c1ccccc1)CN(C(=O)CCC1(NC(=O)CC1)Cc1ccccc1)C
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N(Cc1noc(c1)c1ccccc1)C)Cc1ccccc1
• InChI: InChI=1S/C25H27N3O3/c1-28(18-21-16-22(31-27-21)20-10-6-3-7-11-20)24(30)13-15-25(14-12-23(29)26-25)17-19-8-4-2-5-9-19/h2-11,16H,12-15,17-18H2,1H3,(H,26,29)
• InChIKey: RWSJOCCGUGBLTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-benzyl-5-oxopyrrolidin-2-yl)-N-methyl-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]propanamide
• IUPAC Traditional name: 3-(2-benzyl-5-oxopyrrolidin-2-yl)-N-methyl-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]propanamide
• Synonyms: 3-(2-benzyl-5-oxo-2-pyrrolidinyl)-N-methyl-N-[(5-phenyl-3-isoxazolyl)methyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.110475
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7988439
• LogD (pH = 7.4): 2.7988443
• Log P: 2.7988446
• Molar Refractivity: 118.886 cm^3
• Polarizability: 46.965015 Å^3
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.81
• LOG S: -3.85
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 8