(2S)-2-hydroxy-N-{2-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]ethyl}-3-phenylpropanamide

• ChemBase ID: 324357
• Molecular Formular: C14H17N3O4
• Molecular Mass: 291.30248
• Monoisotopic Mass: 291.12190604
• SMILES: n1c(onc1CCNC(=O)[C@H](Cc1ccccc1)O)CO
• Canonical SMILES: OCc1onc(n1)CCNC(=O)[C@H](Cc1ccccc1)O
• InChI: InChI=1S/C14H17N3O4/c18-9-13-16-12(17-21-13)6-7-15-14(20)11(19)8-10-4-2-1-3-5-10/h1-5,11,18-19H,6-9H2,(H,15,20)/t11-/m0/s1
• InChIKey: XMHCYNJLAWAJLW-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-hydroxy-N-{2-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]ethyl}-3-phenylpropanamide
• IUPAC Traditional name: (2S)-2-hydroxy-N-{2-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]ethyl}-3-phenylpropanamide
• Synonyms: (2S)-2-hydroxy-N-{2-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]ethyl}-3-phenylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.62606
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.24222787
• LogD (pH = 7.4): 0.24222532
• Log P: 0.2422279
• Molar Refractivity: 75.7594 cm^3
• Polarizability: 28.606575 Å^3
• Polar Surface Area: 108.48 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.22
• LOG S: -2.45
• Polar Surface Area: 108.48 Å^2
• Rotatable Bonds: 7