N-(furan-2-ylmethyl)-1-(5-methyl-1,2-oxazole-4-carbonyl)piperidine-4-carboxamide

• ChemBase ID: 497966
• Molecular Formular: C16H19N3O4
• Molecular Mass: 317.33976
• Monoisotopic Mass: 317.1375561
• SMILES: c1(C(=O)N2CCC(C(=O)NCc3occc3)CC2)c(onc1)C
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)c1cnoc1C)NCc1ccco1
• InChI: InChI=1S/C16H19N3O4/c1-11-14(10-18-23-11)16(21)19-6-4-12(5-7-19)15(20)17-9-13-3-2-8-22-13/h2-3,8,10,12H,4-7,9H2,1H3,(H,17,20)
• InChIKey: BQUNSGZFCHKESM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-1-(5-methyl-1,2-oxazole-4-carbonyl)piperidine-4-carboxamide
• IUPAC Traditional name: N-(furan-2-ylmethyl)-1-(5-methyl-1,2-oxazole-4-carbonyl)piperidine-4-carboxamide
• Synonyms: N-(2-furylmethyl)-1-[(5-methyl-4-isoxazolyl)carbonyl]-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.004275
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.1099082
• LogD (pH = 7.4): 0.10990786
• Log P: 0.10990882
• Molar Refractivity: 83.6258 cm^3
• Polarizability: 30.852066 Å^3
• Polar Surface Area: 88.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.63
• LOG S: -2.67
• Polar Surface Area: 88.58 Å^2
• Rotatable Bonds: 4