methyl 2-({5-[(4-hydroxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl}formamido)-2-methylpropanoate

• ChemBase ID: 492833
• Molecular Formular: C15H23N3O5
• Molecular Mass: 325.36022
• Monoisotopic Mass: 325.16377085
• SMILES: c1(noc(c1)CN1CCC(CC1)O)C(=O)NC(C(=O)OC)(C)C
• Canonical SMILES: COC(=O)C(NC(=O)c1noc(c1)CN1CCC(CC1)O)(C)C
• InChI: InChI=1S/C15H23N3O5/c1-15(2,14(21)22-3)16-13(20)12-8-11(23-17-12)9-18-6-4-10(19)5-7-18/h8,10,19H,4-7,9H2,1-3H3,(H,16,20)
• InChIKey: MEKINQSOKDUIJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-({5-[(4-hydroxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl}formamido)-2-methylpropanoate
• IUPAC Traditional name: methyl 2-({5-[(4-hydroxypiperidin-1-yl)methyl]-1,2-oxazol-3-yl}formamido)-2-methylpropanoate
• Synonyms: methyl 2-[({5-[(4-hydroxypiperidin-1-yl)methyl]isoxazol-3-yl}carbonyl)amino]-2-methylpropanoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.412719
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.7812781
• LogD (pH = 7.4): -0.5092493
• Log P: -0.39717713
• Molar Refractivity: 83.3085 cm^3
• Polarizability: 31.720688 Å^3
• Polar Surface Area: 104.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -1.93
• LOG S: -1.23
• Polar Surface Area: 104.9 Å^2
• Rotatable Bonds: 6