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

• ChemBase ID: 207764
• Molecular Formular: C28H27NO4
• Molecular Mass: 441.51828
• Monoisotopic Mass: 441.19400835
• SMILES: c12c(c(cc(=O)o2)CCCC)cc2c(c1C)OCN(C2)c1ccc(Oc2ccccc2)cc1
• Canonical SMILES: CCCCc1cc(=O)oc2c1cc1CN(COc1c2C)c1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C28H27NO4/c1-3-4-8-20-16-26(30)33-28-19(2)27-21(15-25(20)28)17-29(18-31-27)22-11-13-24(14-12-22)32-23-9-6-5-7-10-23/h5-7,9-16H,3-4,8,17-18H2,1-2H3
• InChIKey: MFFKZXOHRMVYGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263674
• PubChem CID: 1780803

CALCULATED PROPERTIES

• H Donor: 0
• LogD (pH = 5.5): 7.0435905
• LogD (pH = 7.4): 7.0435905
• Log P: 7.0435905
• Molar Refractivity: 129.2605 cm^3
• Polarizability: 49.51982 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false
• H Acceptors: 3

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds