7-(5-phenyl-1,2-oxazole-3-carbonyl)-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase ID: 628596
• Molecular Formular: C17H17N3O4
• Molecular Mass: 327.33458
• Monoisotopic Mass: 327.12190604
• SMILES: c1(noc(c1)c1ccccc1)C(=O)N1CC2(OC(=O)NC2)CCC1
• Canonical SMILES: O=C1NCC2(O1)CCCN(C2)C(=O)c1noc(c1)c1ccccc1
• InChI: InChI=1S/C17H17N3O4/c21-15(13-9-14(24-19-13)12-5-2-1-3-6-12)20-8-4-7-17(11-20)10-18-16(22)23-17/h1-3,5-6,9H,4,7-8,10-11H2,(H,18,22)
• InChIKey: MZAYQOHFCLXIGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(5-phenyl-1,2-oxazole-3-carbonyl)-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 7-(5-phenyl-1,2-oxazole-3-carbonyl)-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• Synonyms: 7-[(5-phenyl-3-isoxazolyl)carbonyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.401557
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4478227
• LogD (pH = 7.4): 1.4478189
• Log P: 1.4478227
• Molar Refractivity: 85.1625 cm^3
• Polarizability: 33.47233 Å^3
• Polar Surface Area: 84.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.34
• LOG S: -3.19
• Polar Surface Area: 84.67 Å^2
• Rotatable Bonds: 2