4-phenyl-9-(2-phenylethyl)-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-2-one

• ChemBase ID: 204279
• Molecular Formular: C25H21NO3
• Molecular Mass: 383.43914
• Monoisotopic Mass: 383.15214354
• SMILES: c12c3c(OCN(C3)CCc3ccccc3)ccc1c(cc(=O)o2)c1ccccc1
• Canonical SMILES: O=c1cc(c2ccccc2)c2c(o1)c1CN(CCc3ccccc3)COc1cc2
• InChI: InChI=1S/C25H21NO3/c27-24-15-21(19-9-5-2-6-10-19)20-11-12-23-22(25(20)29-24)16-26(17-28-23)14-13-18-7-3-1-4-8-18/h1-12,15H,13-14,16-17H2
• InChIKey: FRFXVMMYKNHELL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-9-(2-phenylethyl)-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-2-one
• IUPAC Traditional name: 4-phenyl-9-(2-phenylethyl)-8H,10H-chromeno[8,7-e][1,3]oxazin-2-one

Database IDs

• PubChem SID: 164260189
• PubChem CID: 1768313

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.6419163
• LogD (pH = 7.4): 4.9463315
• Log P: 4.951994
• Molar Refractivity: 122.3153 cm^3
• Polarizability: 43.654816 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds