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

• ChemBase ID: 206355
• Molecular Formular: C29H29NO5
• Molecular Mass: 471.54426
• Monoisotopic Mass: 471.20457303
• SMILES: c12c(c(c(c(=O)o1)Cc1ccccc1)C)cc1c(c2C)OCN(C1)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CN1COc2c(C1)cc1c(c2C)oc(=O)c(c1C)Cc1ccccc1
• InChI: InChI=1S/C29H29NO5/c1-18-23-14-22-16-30(15-21-10-11-25(32-3)26(13-21)33-4)17-34-27(22)19(2)28(23)35-29(31)24(18)12-20-8-6-5-7-9-20/h5-11,13-14H,12,15-17H2,1-4H3
• InChIKey: PSLLSVQSUQKLGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262265
• PubChem CID: 1807515

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.6718416
• LogD (pH = 7.4): 5.701144
• Log P: 5.701531
• Molar Refractivity: 135.3103 cm^3
• Polarizability: 52.362312 Å^3
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds