N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase ID: 391233
• Molecular Formular: C17H16N4O4
• Molecular Mass: 340.33334
• Monoisotopic Mass: 340.11715501
• SMILES: n1c(onc1CNC(=O)c1c(nc2c(c1)CCC2)OC)c1occc1
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)NCc1noc(n1)c1ccco1
• InChI: InChI=1S/C17H16N4O4/c1-23-16-11(8-10-4-2-5-12(10)19-16)15(22)18-9-14-20-17(25-21-14)13-6-3-7-24-13/h3,6-8H,2,4-5,9H2,1H3,(H,18,22)
• InChIKey: HZJBJPNYHIFHSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC Traditional name: N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• Synonyms: N-{[5-(2-furyl)-1,2,4-oxadiazol-3-yl]methyl}-2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.025103
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1851072
• LogD (pH = 7.4): 2.1856449
• Log P: 2.1856525
• Molar Refractivity: 99.3422 cm^3
• Polarizability: 33.224094 Å^3
• Polar Surface Area: 103.28 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: 2.29
• LOG S: -3.64
• Polar Surface Area: 103.28 Å^2
• Rotatable Bonds: 5