7-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase ID: 653073
• Molecular Formular: C17H19N3O3
• Molecular Mass: 313.35106
• Monoisotopic Mass: 313.14264148
• SMILES: n1c(occ1CN1CC2(OC(=O)NC2)CCC1)c1ccccc1
• Canonical SMILES: O=C1NCC2(O1)CCCN(C2)Cc1coc(n1)c1ccccc1
• InChI: InChI=1S/C17H19N3O3/c21-16-18-11-17(23-16)7-4-8-20(12-17)9-14-10-22-15(19-14)13-5-2-1-3-6-13/h1-3,5-6,10H,4,7-9,11-12H2,(H,18,21)
• InChIKey: AVXAMZZJVHHTLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 7-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• Synonyms: 7-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.612717
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.16670185
• LogD (pH = 7.4): 1.6274776
• Log P: 1.8217384
• Molar Refractivity: 94.0385 cm^3
• Polarizability: 33.289707 Å^3
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.09
• LOG S: -2.26
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 3