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

• ChemBase ID: 207036
• Molecular Formular: C22H23NO5
• Molecular Mass: 381.42172
• Monoisotopic Mass: 381.15762284
• SMILES: c12c3c(OCN(C3)Cc3cc(c(cc3)OC)OC)ccc1c(cc(=O)o2)CC
• Canonical SMILES: COc1cc(ccc1OC)CN1COc2c(C1)c1oc(=O)cc(c1cc2)CC
• InChI: InChI=1S/C22H23NO5/c1-4-15-10-21(24)28-22-16(15)6-8-18-17(22)12-23(13-27-18)11-14-5-7-19(25-2)20(9-14)26-3/h5-10H,4,11-13H2,1-3H3
• InChIKey: LWDDAVBBQUZCGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262946
• PubChem CID: 1777844

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.6398146
• LogD (pH = 7.4): 3.6585114
• Log P: 3.658755
• Molar Refractivity: 105.817 cm^3
• Polarizability: 41.00303 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