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

• ChemBase ID: 206498
• Molecular Formular: C23H25NO5
• Molecular Mass: 395.4483
• Monoisotopic Mass: 395.17327291
• SMILES: c12c(c(cc(=O)o2)CC)cc2c(c1C)OCN(C2)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: CCc1cc(=O)oc2c1cc1CN(COc1c2C)Cc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C23H25NO5/c1-5-16-10-21(25)29-23-14(2)22-17(9-18(16)23)12-24(13-28-22)11-15-6-7-19(26-3)20(8-15)27-4/h6-10H,5,11-13H2,1-4H3
• InChIKey: JZUFMQBTPBRPAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262408
• PubChem CID: 1775753

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.1422963
• LogD (pH = 7.4): 4.1717873
• Log P: 4.1721764
• Molar Refractivity: 110.8582 cm^3
• Polarizability: 42.76843 Å^3
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds