N-ethyl-1-{[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl}pyrrolidine-3-carboxamide

• ChemBase ID: 632353
• Molecular Formular: C24H27N3O3
• Molecular Mass: 405.48948
• Monoisotopic Mass: 405.20524174
• SMILES: n1c(c(oc1c1cc(Oc2ccccc2)ccc1)C)CN1CC(C(=O)NCC)CC1
• Canonical SMILES: CCNC(=O)C1CCN(C1)Cc1nc(oc1C)c1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C24H27N3O3/c1-3-25-23(28)19-12-13-27(15-19)16-22-17(2)29-24(26-22)18-8-7-11-21(14-18)30-20-9-5-4-6-10-20/h4-11,14,19H,3,12-13,15-16H2,1-2H3,(H,25,28)
• InChIKey: HKUWJTOQQSOFHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-1-{[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl}pyrrolidine-3-carboxamide
• IUPAC Traditional name: N-ethyl-1-{[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl}pyrrolidine-3-carboxamide
• Synonyms: N-ethyl-1-{[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl}pyrrolidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.34991
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.66095793
• LogD (pH = 7.4): 2.432952
• Log P: 3.2206154
• Molar Refractivity: 126.3744 cm^3
• Polarizability: 45.414127 Å^3
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.02
• LOG S: -5.59
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 7