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

• ChemBase ID: 501159
• Molecular Formular: C24H26FN3O3
• Molecular Mass: 423.4799432
• Monoisotopic Mass: 423.19581993
• SMILES: n1c(c(oc1c1cc(c(cc1)F)OC)C)CN(C[C@H]1NC(=O)CC1)Cc1ccccc1
• Canonical SMILES: COc1cc(ccc1F)c1oc(c(n1)CN(Cc1ccccc1)C[C@@H]1CCC(=O)N1)C
• InChI: InChI=1S/C24H26FN3O3/c1-16-21(27-24(31-16)18-8-10-20(25)22(12-18)30-2)15-28(13-17-6-4-3-5-7-17)14-19-9-11-23(29)26-19/h3-8,10,12,19H,9,11,13-15H2,1-2H3,(H,26,29)/t19-/m0/s1
• InChIKey: HPZFUZQKPILEJE-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.983809
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5550507
• LogD (pH = 7.4): 2.9970381
• Log P: 3.180474
• Molar Refractivity: 126.2905 cm^3
• Polarizability: 45.00939 Å^3
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.1
• LOG S: -3.33
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 7