(5S)-5-[({[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(pyridin-3-ylmethyl)amino)methyl]pyrrolidin-2-one

• ChemBase ID: 329155
• Molecular Formular: C25H30N4O3
• Molecular Mass: 434.5307
• Monoisotopic Mass: 434.23179084
• SMILES: c1(nc(c(o1)C)CN(Cc1cnccc1)C[C@H]1NC(=O)CC1)c1c(c(c(cc1)OC)C)C
• Canonical SMILES: COc1ccc(c(c1C)C)c1nc(c(o1)C)CN(Cc1cccnc1)C[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C25H30N4O3/c1-16-17(2)23(31-4)9-8-21(16)25-28-22(18(3)32-25)15-29(13-19-6-5-11-26-12-19)14-20-7-10-24(30)27-20/h5-6,8-9,11-12,20H,7,10,13-15H2,1-4H3,(H,27,30)/t20-/m0/s1
• InChIKey: FHBFYFIMFNFHKU-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5S)-5-[({[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(pyridin-3-ylmethyl)amino)methyl]pyrrolidin-2-one
• IUPAC Traditional name: (5S)-5-[({[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(pyridin-3-ylmethyl)amino)methyl]pyrrolidin-2-one
• Synonyms: (5S)-5-{[{[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(3-pyridinylmethyl)amino]methyl}-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.794002
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.747199
• LogD (pH = 7.4): 2.7876825
• Log P: 2.8469424
• Molar Refractivity: 133.9996 cm^3
• Polarizability: 47.97853 Å^3
• Polar Surface Area: 80.49 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.23
• LOG S: -2.59
• Polar Surface Area: 80.49 Å^2
• Rotatable Bonds: 7