3-[4-(butan-2-yl)phenyl]-6-ethyl-10-methyl-2H,3H,4H,8H-chromeno[6,7-e][1,3]oxazin-8-one

• ChemBase ID: 206676
• Molecular Formular: C24H27NO3
• Molecular Mass: 377.47608
• Monoisotopic Mass: 377.19909373
• SMILES: c12c(c(cc(=O)o2)CC)cc2c(c1C)OCN(C2)c1ccc(cc1)C(CC)C
• Canonical SMILES: CCC(c1ccc(cc1)N1COc2c(C1)cc1c(c2C)oc(=O)cc1CC)C
• InChI: InChI=1S/C24H27NO3/c1-5-15(3)18-7-9-20(10-8-18)25-13-19-11-21-17(6-2)12-22(26)28-24(21)16(4)23(19)27-14-25/h7-12,15H,5-6,13-14H2,1-4H3
• InChIKey: MNRWXBMAKUOPIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(butan-2-yl)phenyl]-6-ethyl-10-methyl-2H,3H,4H,8H-chromeno[6,7-e][1,3]oxazin-8-one
• IUPAC Traditional name: 6-ethyl-10-methyl-3-[4-(sec-butyl)phenyl]-2H,4H-chromeno[6,7-e][1,3]oxazin-8-one

Database IDs

• PubChem SID: 164262586
• PubChem CID: 3717139

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.343744
• LogD (pH = 7.4): 6.343744
• Log P: 6.343744
• Molar Refractivity: 112.6095 cm^3
• Polarizability: 42.79665 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds