8-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1-oxa-8-azaspiro[4.6]undecan-9-one

• ChemBase ID: 784541
• Molecular Formular: C16H19N3O4
• Molecular Mass: 317.33976
• Monoisotopic Mass: 317.1375561
• SMILES: n1c(onc1CN1C(=O)CCC2(OCCC2)CC1)c1occc1
• Canonical SMILES: O=C1CCC2(CCN1Cc1noc(n1)c1ccco1)CCCO2
• InChI: InChI=1S/C16H19N3O4/c20-14-4-6-16(5-2-10-22-16)7-8-19(14)11-13-17-15(23-18-13)12-3-1-9-21-12/h1,3,9H,2,4-8,10-11H2
• InChIKey: DECGMWZVQNXEIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1-oxa-8-azaspiro[4.6]undecan-9-one
• IUPAC Traditional name: 8-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1-oxa-8-azaspiro[4.6]undecan-9-one
• Synonyms: 8-{[5-(2-furyl)-1,2,4-oxadiazol-3-yl]methyl}-1-oxa-8-azaspiro[4.6]undecan-9-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.991996
• LogD (pH = 7.4): 0.9919961
• Log P: 0.9919961
• Molar Refractivity: 92.3962 cm^3
• Polarizability: 31.53311 Å^3
• Polar Surface Area: 81.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.02
• LOG S: -2.38
• Polar Surface Area: 81.6 Å^2
• Rotatable Bonds: 3