(2S,4S)-N-ethyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-4-propanamidopyrrolidine-2-carboxamide

• ChemBase ID: 384012
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)CC)Cc1nc(oc1)c1ccccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1coc(n1)c1ccccc1)NC(=O)CC
• InChI: InChI=1S/C20H26N4O3/c1-3-18(25)22-15-10-17(19(26)21-4-2)24(11-15)12-16-13-27-20(23-16)14-8-6-5-7-9-14/h5-9,13,15,17H,3-4,10-12H2,1-2H3,(H,21,26)(H,22,25)/t15-,17-/m0/s1
• InChIKey: IFXJTVHZOCEPQR-RDJZCZTQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-N-ethyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-4-propanamidopyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-N-ethyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-4-propanamidopyrrolidine-2-carboxamide
• Synonyms: (4S)-N-ethyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-4-(propionylamino)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.912387
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.732014
• LogD (pH = 7.4): 1.0897155
• Log P: 1.0968577
• Molar Refractivity: 111.774 cm^3
• Polarizability: 40.056923 Å^3
• Polar Surface Area: 87.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.54
• LOG S: -2.36
• Polar Surface Area: 87.47 Å^2
• Rotatable Bonds: 7