4'-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase ID: 410318
• Molecular Formular: C18H23N5O3
• Molecular Mass: 357.40692
• Monoisotopic Mass: 357.18008962
• SMILES: N1(C(=O)C2(Nc3c1cccc3)CCNCC2)Cc1nc(no1)CCOC
• Canonical SMILES: COCCc1noc(n1)CN1c2ccccc2NC2(C1=O)CCNCC2
• InChI: InChI=1S/C18H23N5O3/c1-25-11-6-15-20-16(26-22-15)12-23-14-5-3-2-4-13(14)21-18(17(23)24)7-9-19-10-8-18/h2-5,19,21H,6-12H2,1H3
• InChIKey: RSCGFIIZHUUTPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4'-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC Traditional name: 4'-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• Synonyms: 4'-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.864486
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.0551064
• LogD (pH = 7.4): -2.062081
• Log P: 0.26181617
• Molar Refractivity: 98.2007 cm^3
• Polarizability: 36.510384 Å^3
• Polar Surface Area: 92.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.79
• LOG S: -2.48
• Polar Surface Area: 92.52 Å^2
• Rotatable Bonds: 5