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

• ChemBase ID: 204038
• Molecular Formular: C29H29NO6
• Molecular Mass: 487.54366
• Monoisotopic Mass: 487.19948765
• SMILES: c12c3c(OCN(C3)Cc3cc(c(c(c3)OC)OC)OC)ccc2c(c(c(=O)o1)Cc1ccccc1)C
• Canonical SMILES: COc1cc(CN2COc3c(C2)c2oc(=O)c(c(c2cc3)C)Cc2ccccc2)cc(c1OC)OC
• InChI: InChI=1S/C29H29NO6/c1-18-21-10-11-24-23(27(21)36-29(31)22(18)12-19-8-6-5-7-9-19)16-30(17-35-24)15-20-13-25(32-2)28(34-4)26(14-20)33-3/h5-11,13-14H,12,15-17H2,1-4H3
• InChIKey: DVGIJGMGVGSVLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259948
• PubChem CID: 1767592

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 5.018216
• LogD (pH = 7.4): 5.030282
• Log P: 5.030438
• Molar Refractivity: 136.7323 cm^3
• Polarizability: 53.113213 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