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

• ChemBase ID: 370336
• Molecular Formular: C21H21N5O2
• Molecular Mass: 375.42374
• Monoisotopic Mass: 375.16952494
• SMILES: N1(C(=O)C2(Nc3c1cccc3)CCNCC2)Cc1nc(no1)c1ccccc1
• Canonical SMILES: O=C1N(Cc2onc(n2)c2ccccc2)c2ccccc2NC21CCNCC2
• InChI: InChI=1S/C21H21N5O2/c27-20-21(10-12-22-13-11-21)24-16-8-4-5-9-17(16)26(20)14-18-23-19(25-28-18)15-6-2-1-3-7-15/h1-9,22,24H,10-14H2
• InChIKey: YOEMECYONVROGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.864485
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1729772
• LogD (pH = 7.4): -0.17995197
• Log P: 2.1439452
• Molar Refractivity: 117.8346 cm^3
• Polarizability: 40.602444 Å^3
• Polar Surface Area: 83.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.29
• LOG S: -4.75
• Polar Surface Area: 83.29 Å^2
• Rotatable Bonds: 3