6-ethyl-4-phenyl-9-[(3,4,5-trimethoxyphenyl)methyl]-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-2-one

• ChemBase ID: 204885
• Molecular Formular: C29H29NO6
• Molecular Mass: 487.54366
• Monoisotopic Mass: 487.19948765
• SMILES: c12c3c(c(cc(=O)o3)c3ccccc3)cc(c1OCN(C2)Cc1cc(c(c(c1)OC)OC)OC)CC
• Canonical SMILES: CCc1cc2c(cc(=O)oc2c2c1OCN(C2)Cc1cc(OC)c(c(c1)OC)OC)c1ccccc1
• InChI: InChI=1S/C29H29NO6/c1-5-19-13-22-21(20-9-7-6-8-10-20)14-26(31)36-28(22)23-16-30(17-35-27(19)23)15-18-11-24(32-2)29(34-4)25(12-18)33-3/h6-14H,5,15-17H2,1-4H3
• InChIKey: AKFQFFJYBBEBQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethyl-4-phenyl-9-[(3,4,5-trimethoxyphenyl)methyl]-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-2-one
• IUPAC Traditional name: 6-ethyl-4-phenyl-9-[(3,4,5-trimethoxyphenyl)methyl]-8H,10H-chromeno[8,7-e][1,3]oxazin-2-one

Database IDs

• PubChem SID: 164260795
• PubChem CID: 1771236

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 5.1318917
• LogD (pH = 7.4): 5.1480985
• Log P: 5.148309
• Molar Refractivity: 146.5921 cm^3
• Polarizability: 53.028164 Å^3
• Polar Surface Area: 66.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds