9-[2-(3,4-dimethoxyphenyl)ethyl]-4-ethyl-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-2-one

• ChemBase ID: 206284
• Molecular Formular: C23H25NO5
• Molecular Mass: 395.4483
• Monoisotopic Mass: 395.17327291
• SMILES: c12c3c(OCN(C3)CCc3cc(c(cc3)OC)OC)ccc1c(cc(=O)o2)CC
• Canonical SMILES: COc1cc(CCN2COc3c(C2)c2oc(=O)cc(c2cc3)CC)ccc1OC
• InChI: InChI=1S/C23H25NO5/c1-4-16-12-22(25)29-23-17(16)6-8-19-18(23)13-24(14-28-19)10-9-15-5-7-20(26-2)21(11-15)27-3/h5-8,11-12H,4,9-10,13-14H2,1-3H3
• InChIKey: YLBSUOWSEQPYSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262194
• PubChem CID: 1807336

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.7851639
• LogD (pH = 7.4): 3.9449463
• Log P: 3.947416
• Molar Refractivity: 110.572 cm^3
• Polarizability: 42.769123 Å^3
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds