(2S)-1-{[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl}pyrrolidine-2-carboxamide

• ChemBase ID: 699804
• Molecular Formular: C17H21N3O2
• Molecular Mass: 299.36754
• Monoisotopic Mass: 299.16337693
• SMILES: c1(nc(c(o1)C)CN1[C@H](C(=O)N)CCC1)c1c(C)cccc1
• Canonical SMILES: NC(=O)[C@@H]1CCCN1Cc1nc(oc1C)c1ccccc1C
• InChI: InChI=1S/C17H21N3O2/c1-11-6-3-4-7-13(11)17-19-14(12(2)22-17)10-20-9-5-8-15(20)16(18)21/h3-4,6-7,15H,5,8-10H2,1-2H3,(H2,18,21)/t15-/m0/s1
• InChIKey: AHKFBQDMLISDPL-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-{[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl}pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-1-{[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl}pyrrolidine-2-carboxamide
• Synonyms: 1-{[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl}-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.56181
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.82013524
• LogD (pH = 7.4): 1.8987395
• Log P: 1.9645532
• Molar Refractivity: 95.2735 cm^3
• Polarizability: 33.162952 Å^3
• Polar Surface Area: 72.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.64
• LOG S: -1.78
• Polar Surface Area: 72.36 Å^2
• Rotatable Bonds: 4