1-[(1-{[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-3-yl)methyl]pyrrolidin-2-one

• ChemBase ID: 720864
• Molecular Formular: C23H31N3O3
• Molecular Mass: 397.51054
• Monoisotopic Mass: 397.23654187
• SMILES: n1c(c(oc1c1cc(c(cc1)OC)C)C)CN1CC(CN2C(=O)CCC2)CCC1
• Canonical SMILES: COc1ccc(cc1C)c1oc(c(n1)CN1CCCC(C1)CN1CCCC1=O)C
• InChI: InChI=1S/C23H31N3O3/c1-16-12-19(8-9-21(16)28-3)23-24-20(17(2)29-23)15-25-10-4-6-18(13-25)14-26-11-5-7-22(26)27/h8-9,12,18H,4-7,10-11,13-15H2,1-3H3
• InChIKey: CDXKJOBGVAKIDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-{[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-3-yl)methyl]pyrrolidin-2-one
• IUPAC Traditional name: 1-[(1-{[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-3-yl)methyl]pyrrolidin-2-one
• Synonyms: 1-[(1-{[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-piperidinyl)methyl]-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.18078674
• LogD (pH = 7.4): 1.9211658
• Log P: 2.5009484
• Molar Refractivity: 123.8804 cm^3
• Polarizability: 44.159145 Å^3
• Polar Surface Area: 58.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.07
• LOG S: -2.71
• Polar Surface Area: 58.81 Å^2
• Rotatable Bonds: 5