5-[(3-hydroxypiperidin-1-yl)methyl]-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 435046
• Molecular Formular: C19H21N5O4
• Molecular Mass: 383.40114
• Monoisotopic Mass: 383.15935418
• SMILES: n1c(noc1CNC(=O)c1noc(c1)CN1CC(O)CCC1)c1ccccc1
• Canonical SMILES: OC1CCCN(C1)Cc1onc(c1)C(=O)NCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C19H21N5O4/c25-14-7-4-8-24(11-14)12-15-9-16(22-27-15)19(26)20-10-17-21-18(23-28-17)13-5-2-1-3-6-13/h1-3,5-6,9,14,25H,4,7-8,10-12H2,(H,20,26)
• InChIKey: KQIHBELQCUPXDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3-hydroxypiperidin-1-yl)methyl]-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-[(3-hydroxypiperidin-1-yl)methyl]-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,2-oxazole-3-carboxamide
• Synonyms: 5-[(3-hydroxypiperidin-1-yl)methyl]-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]isoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.802816
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.008431462
• LogD (pH = 7.4): 1.3237383
• Log P: 1.4562298
• Molar Refractivity: 112.9936 cm^3
• Polarizability: 38.50186 Å^3
• Polar Surface Area: 117.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 2
• Log P: 0.07
• LOG S: -3.37
• Polar Surface Area: 117.52 Å^2
• Rotatable Bonds: 6