1-(2,1,3-benzoxadiazol-4-ylmethyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase ID: 837570
• Molecular Formular: C19H19N5O2
• Molecular Mass: 349.38646
• Monoisotopic Mass: 349.15387487
• SMILES: c12c(CN3CCC4(C(=O)Nc5c(N4)cccc5)CC3)cccc1non2
• Canonical SMILES: O=C1Nc2ccccc2NC21CCN(CC2)Cc1cccc2c1non2
• InChI: InChI=1S/C19H19N5O2/c25-18-19(21-15-6-2-1-5-14(15)20-18)8-10-24(11-9-19)12-13-4-3-7-16-17(13)23-26-22-16/h1-7,21H,8-12H2,(H,20,25)
• InChIKey: NJBBZTVFXXCXMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,1,3-benzoxadiazol-4-ylmethyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC Traditional name: 1-(2,1,3-benzoxadiazol-4-ylmethyl)-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• Synonyms: 1-(2,1,3-benzoxadiazol-4-ylmethyl)-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.973759
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0544897
• LogD (pH = 7.4): 0.7130838
• Log P: 1.7145125
• Molar Refractivity: 100.736 cm^3
• Polarizability: 37.858074 Å^3
• Polar Surface Area: 83.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.21
• LOG S: -3.63
• Polar Surface Area: 83.29 Å^2
• Rotatable Bonds: 2