2-(4-chlorophenyl)-7-methyl-5-phenyl-1-oxa-5,6-diazaspiro[2.4]hept-6-en-4-one

• ChemBase ID: 78969
• Molecular Formular: C17H13ClN2O2
• Molecular Mass: 312.75032
• Monoisotopic Mass: 312.06655535
• SMILES: O1C2(C1c1ccc(cc1)Cl)C(=O)N(c1ccccc1)N=C2C
• Canonical SMILES: Clc1ccc(cc1)C1OC21C(=NN(C2=O)c1ccccc1)C
• InChI: InChI=1S/C17H13ClN2O2/c1-11-17(15(22-17)12-7-9-13(18)10-8-12)16(21)20(19-11)14-5-3-2-4-6-14/h2-10,15H,1H3
• InChIKey: MYNCDMBDBDYXHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenyl)-7-methyl-5-phenyl-1-oxa-5,6-diazaspiro[2.4]hept-6-en-4-one
• IUPAC Traditional name: 2-(4-chlorophenyl)-7-methyl-5-phenyl-1-oxa-5,6-diazaspiro[2.4]hept-6-en-4-one
• Synonyms: 2-(4-chlorophenyl)-7-methyl-5-phenyl-1-oxa-5,6-diazaspiro[2.4]hept-6-en-4-one

Database IDs

• MDL Number: MFCD00112330
• PubChem SID: 162043732
• PubChem CID: 2774505

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7473865
• LogD (pH = 7.4): 3.7473865
• Log P: 3.7473865
• Molar Refractivity: 82.6652 cm^3
• Polarizability: 32.146935 Å^3
• Polar Surface Area: 45.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true