1-{2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carbonyl}piperidine-3-carboxamide

• ChemBase ID: 818859
• Molecular Formular: C20H20N4O4
• Molecular Mass: 380.3972
• Monoisotopic Mass: 380.14845514
• SMILES: c1(nc(oc1)COc1c2ncccc2ccc1)C(=O)N1CC(C(=O)N)CCC1
• Canonical SMILES: NC(=O)C1CCCN(C1)C(=O)c1coc(n1)COc1cccc2c1nccc2
• InChI: InChI=1S/C20H20N4O4/c21-19(25)14-6-3-9-24(10-14)20(26)15-11-28-17(23-15)12-27-16-7-1-4-13-5-2-8-22-18(13)16/h1-2,4-5,7-8,11,14H,3,6,9-10,12H2,(H2,21,25)
• InChIKey: IKULDIQUVYHSAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carbonyl}piperidine-3-carboxamide
• IUPAC Traditional name: 1-{2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carbonyl}piperidine-3-carboxamide
• Synonyms: 1-({2-[(quinolin-8-yloxy)methyl]-1,3-oxazol-4-yl}carbonyl)piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.089652
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.81775373
• LogD (pH = 7.4): 0.81866676
• Log P: 0.8186784
• Molar Refractivity: 99.6414 cm^3
• Polarizability: 39.423866 Å^3
• Polar Surface Area: 111.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.57
• LOG S: -1.94
• Polar Surface Area: 111.55 Å^2
• Rotatable Bonds: 5