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

• ChemBase ID: 761060
• Molecular Formular: C22H23N3O2
• Molecular Mass: 361.43692
• Monoisotopic Mass: 361.17902699
• SMILES: n1c(c(oc1c1ccc(cc1)c1ccccc1)C)CN1[C@H](C(=O)N)CCC1
• Canonical SMILES: NC(=O)[C@@H]1CCCN1Cc1nc(oc1C)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C22H23N3O2/c1-15-19(14-25-13-5-8-20(25)21(23)26)24-22(27-15)18-11-9-17(10-12-18)16-6-3-2-4-7-16/h2-4,6-7,9-12,20H,5,8,13-14H2,1H3,(H2,23,26)/t20-/m0/s1
• InChIKey: MDASCAZYDFUIKR-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.592504
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9633559
• LogD (pH = 7.4): 3.0339622
• Log P: 3.0983572
• Molar Refractivity: 115.3685 cm^3
• Polarizability: 42.386204 Å^3
• Polar Surface Area: 72.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.33
• LOG S: -3.38
• Polar Surface Area: 72.36 Å^2
• Rotatable Bonds: 5