8-(1,3-benzoxazol-2-yl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase ID: 314322
• Molecular Formular: C15H17N3O3
• Molecular Mass: 287.31378
• Monoisotopic Mass: 287.12699142
• SMILES: c1(nc2c(o1)cccc2)N1CCC2(OC(=O)NC2)CCC1
• Canonical SMILES: O=C1NCC2(O1)CCCN(CC2)c1nc2c(o1)cccc2
• InChI: InChI=1S/C15H17N3O3/c19-14-16-10-15(21-14)6-3-8-18(9-7-15)13-17-11-4-1-2-5-12(11)20-13/h1-2,4-5H,3,6-10H2,(H,16,19)
• InChIKey: PIWBDSHIRCAGCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(1,3-benzoxazol-2-yl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC Traditional name: 8-(1,3-benzoxazol-2-yl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• Synonyms: 8-(1,3-benzoxazol-2-yl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.707704
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0310779
• LogD (pH = 7.4): 2.0310793
• Log P: 2.0310812
• Molar Refractivity: 75.6394 cm^3
• Polarizability: 30.144985 Å^3
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.5
• LOG S: -3.43
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 1