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

• ChemBase ID: 204497
• Molecular Formular: C30H31NO6
• Molecular Mass: 501.57024
• Monoisotopic Mass: 501.21513772
• SMILES: c12c(c(c(c(=O)o1)Cc1ccccc1)C)cc1c(c2C)OCN(C1)Cc1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(CN2COc3c(C2)cc2c(c3C)oc(=O)c(c2C)Cc2ccccc2)cc(c1OC)OC
• InChI: InChI=1S/C30H31NO6/c1-18-23-14-22-16-31(15-21-12-25(33-3)29(35-5)26(13-21)34-4)17-36-27(22)19(2)28(23)37-30(32)24(18)11-20-9-7-6-8-10-20/h6-10,12-14H,11,15-17H2,1-5H3
• InChIKey: HCUJVFPYSLKSCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260407
• PubChem CID: 1768889

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 5.5252028
• LogD (pH = 7.4): 5.5436196
• Log P: 5.5438595
• Molar Refractivity: 141.7735 cm^3
• Polarizability: 54.879475 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