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

• ChemBase ID: 205746
• Molecular Formular: C21H21NO3
• Molecular Mass: 335.39634
• Monoisotopic Mass: 335.15214354
• SMILES: c12c3c(OCN(C3)CCc3ccccc3)ccc2c(c(c(=O)o1)C)C
• Canonical SMILES: O=c1oc2c3CN(COc3ccc2c(c1C)C)CCc1ccccc1
• InChI: InChI=1S/C21H21NO3/c1-14-15(2)21(23)25-20-17(14)8-9-19-18(20)12-22(13-24-19)11-10-16-6-4-3-5-7-16/h3-9H,10-13H2,1-2H3
• InChIKey: OEPMLIXNXMWLMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261656
• PubChem CID: 1774766

CALCULATED PROPERTIES

• LogD (pH = 5.5): 3.897155
• LogD (pH = 7.4): 4.2079115
• Log P: 4.2137403
• Molar Refractivity: 97.4017 cm^3
• Polarizability: 37.736835 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds