3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-N-(1-oxo-1,3-dihydro-2-benzofuran-5-yl)piperidine-1-carboxamide

• ChemBase ID: 433478
• Molecular Formular: C19H22N4O5
• Molecular Mass: 386.40178
• Monoisotopic Mass: 386.15901982
• SMILES: n1c(onc1CCOC)C1CN(C(=O)Nc2cc3c(C(=O)OC3)cc2)CCC1
• Canonical SMILES: COCCc1noc(n1)C1CCCN(C1)C(=O)Nc1ccc2c(c1)COC2=O
• InChI: InChI=1S/C19H22N4O5/c1-26-8-6-16-21-17(28-22-16)12-3-2-7-23(10-12)19(25)20-14-4-5-15-13(9-14)11-27-18(15)24/h4-5,9,12H,2-3,6-8,10-11H2,1H3,(H,20,25)
• InChIKey: KJQRWVBZJDVBIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-N-(1-oxo-1,3-dihydro-2-benzofuran-5-yl)piperidine-1-carboxamide
• IUPAC Traditional name: 3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-N-(1-oxo-3H-2-benzofuran-5-yl)piperidine-1-carboxamide
• Synonyms: 3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-N-(1-oxo-1,3-dihydro-2-benzofuran-5-yl)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.579285
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7826866
• LogD (pH = 7.4): 1.7826838
• Log P: 1.7826867
• Molar Refractivity: 102.4472 cm^3
• Polarizability: 37.62994 Å^3
• Polar Surface Area: 106.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.44
• LOG S: -2.95
• Polar Surface Area: 106.79 Å^2
• Rotatable Bonds: 5