3-(3,4-dimethylphenyl)-10-methyl-6-propyl-2H,3H,4H,8H-chromeno[6,7-e][1,3]oxazin-8-one

• ChemBase ID: 204397
• Molecular Formular: C23H25NO3
• Molecular Mass: 363.4495
• Monoisotopic Mass: 363.18344367
• SMILES: c12c(c(cc(=O)o2)CCC)cc2c(c1C)OCN(C2)c1cc(c(cc1)C)C
• Canonical SMILES: CCCc1cc(=O)oc2c1cc1CN(COc1c2C)c1ccc(c(c1)C)C
• InChI: InChI=1S/C23H25NO3/c1-5-6-17-11-21(25)27-23-16(4)22-18(10-20(17)23)12-24(13-26-22)19-8-7-14(2)15(3)9-19/h7-11H,5-6,12-13H2,1-4H3
• InChIKey: BKRLZHCIBYUNJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dimethylphenyl)-10-methyl-6-propyl-2H,3H,4H,8H-chromeno[6,7-e][1,3]oxazin-8-one
• IUPAC Traditional name: 3-(3,4-dimethylphenyl)-10-methyl-6-propyl-2H,4H-chromeno[6,7-e][1,3]oxazin-8-one

Database IDs

• PubChem SID: 164260307
• PubChem CID: 1768610

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.1255774
• LogD (pH = 7.4): 6.1255774
• Log P: 6.1255774
• Molar Refractivity: 108.5011 cm^3
• Polarizability: 40.87661 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds