(5S)-5-{[benzyl({[2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl})amino]methyl}pyrrolidin-2-one

• ChemBase ID: 668445
• Molecular Formular: C26H31N3O4
• Molecular Mass: 449.54204
• Monoisotopic Mass: 449.23145649
• SMILES: c1(nc(c(o1)C)CN(C[C@H]1NC(=O)CC1)Cc1ccccc1)c1c(c(c(cc1)OC)C)OC
• Canonical SMILES: COc1c(ccc(c1C)OC)c1nc(c(o1)C)CN(Cc1ccccc1)C[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C26H31N3O4/c1-17-23(31-3)12-11-21(25(17)32-4)26-28-22(18(2)33-26)16-29(14-19-8-6-5-7-9-19)15-20-10-13-24(30)27-20/h5-9,11-12,20H,10,13-16H2,1-4H3,(H,27,30)/t20-/m0/s1
• InChIKey: FYLWPAIRSIKNHD-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5S)-5-{[benzyl({[2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl})amino]methyl}pyrrolidin-2-one
• IUPAC Traditional name: (5S)-5-{[benzyl({[2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl})amino]methyl}pyrrolidin-2-one
• Synonyms: (5S)-5-[(benzyl{[2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}amino)methyl]-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.9395
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7785001
• LogD (pH = 7.4): 3.213774
• Log P: 3.3935223
• Molar Refractivity: 137.5785 cm^3
• Polarizability: 49.63744 Å^3
• Polar Surface Area: 76.83 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.08
• LOG S: -3.34
• Polar Surface Area: 76.83 Å^2
• Rotatable Bonds: 7