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

• ChemBase ID: 206512
• Molecular Formular: C28H27NO4
• Molecular Mass: 441.51828
• Monoisotopic Mass: 441.19400835
• SMILES: c12c(c(c3c(c2)CN(CO3)c2ccc(cc2)OCCCC)C)oc(=O)cc1c1ccccc1
• Canonical SMILES: CCCCOc1ccc(cc1)N1COc2c(C1)cc1c(c2C)oc(=O)cc1c1ccccc1
• InChI: InChI=1S/C28H27NO4/c1-3-4-14-31-23-12-10-22(11-13-23)29-17-21-15-25-24(20-8-6-5-7-9-20)16-26(30)33-28(25)19(2)27(21)32-18-29/h5-13,15-16H,3-4,14,17-18H2,1-2H3
• InChIKey: XWUPMXCMJIJEAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262422
• PubChem CID: 1775810

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 6.5096292
• LogD (pH = 7.4): 6.5096292
• Log P: 6.5096292
• Molar Refractivity: 138.8242 cm^3
• Polarizability: 49.453236 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds