N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-5-[(4-hydroxypiperidin-1-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 497236
• Molecular Formular: C15H25N3O4
• Molecular Mass: 311.3767
• Monoisotopic Mass: 311.1845063
• SMILES: c1(noc(c1)CN1CCC(CC1)O)C(=O)N[C@@H](C(C)C)CO
• Canonical SMILES: OC[C@H](C(C)C)NC(=O)c1noc(c1)CN1CCC(CC1)O
• InChI: InChI=1S/C15H25N3O4/c1-10(2)14(9-19)16-15(21)13-7-12(22-17-13)8-18-5-3-11(20)4-6-18/h7,10-11,14,19-20H,3-6,8-9H2,1-2H3,(H,16,21)/t14-/m1/s1
• InChIKey: PKPVXKIPCMGFBU-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-5-[(4-hydroxypiperidin-1-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-5-[(4-hydroxypiperidin-1-yl)methyl]-1,2-oxazole-3-carboxamide
• Synonyms: N-[(1S)-1-(hydroxymethyl)-2-methylpropyl]-5-[(4-hydroxypiperidin-1-yl)methyl]isoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Donor: 3
• LogD (pH = 5.5): -1.792917
• LogD (pH = 7.4): -0.5207374
• Log P: -0.4086164
• Molar Refractivity: 82.9543 cm^3
• Polarizability: 31.519524 Å^3
• Polar Surface Area: 98.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 12.306415
• H Acceptors: 5

供应商提供(Chembridge)

• H Donor: 3
• Log P: -1.85
• LOG S: -1.2
• Polar Surface Area: 98.83 Å^2
• Rotatable Bonds: 6
• H Acceptors: 6