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

• ChemBase ID: 368719
• Molecular Formular: C19H24N2O4
• Molecular Mass: 344.40486
• Monoisotopic Mass: 344.17360726
• SMILES: n1c(c(oc1c1cc(c(cc1)OC)C)C)CN1[C@H](C(=O)OC)CCC1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1Cc1nc(oc1C)c1ccc(c(c1)C)OC
• InChI: InChI=1S/C19H24N2O4/c1-12-10-14(7-8-17(12)23-3)18-20-15(13(2)25-18)11-21-9-5-6-16(21)19(22)24-4/h7-8,10,16H,5-6,9,11H2,1-4H3/t16-/m0/s1
• InChIKey: KSJIDHHQVUJZCX-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -3.13
• Polar Surface Area: 64.8 Å^2
• Rotatable Bonds: 4
• H Acceptors: 6
• H Donor: 0
• Log P: 3.08

JChem

• Molar Refractivity: 104.6836 cm^3
• Polarizability: 37.08327 Å^3
• Polar Surface Area: 64.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1832626
• LogD (pH = 7.4): 2.744814
• Log P: 2.7597187