3-(2,5-dimethoxyphenyl)-9-(propan-2-yl)-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-2-one

• ChemBase ID: 223631
• Molecular Formular: C22H23NO5
• Molecular Mass: 381.42172
• Monoisotopic Mass: 381.15762284
• SMILES: c1(c(=O)oc2c3CN(COc3ccc2c1)C(C)C)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1c1cc2ccc3c(c2oc1=O)CN(CO3)C(C)C)OC
• InChI: InChI=1S/C22H23NO5/c1-13(2)23-11-18-20(27-12-23)7-5-14-9-17(22(24)28-21(14)18)16-10-15(25-3)6-8-19(16)26-4/h5-10,13H,11-12H2,1-4H3
• InChIKey: YJQOGMBFXVLDME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,5-dimethoxyphenyl)-9-(propan-2-yl)-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-2-one
• IUPAC Traditional name: 3-(2,5-dimethoxyphenyl)-9-isopropyl-8H,10H-chromeno[8,7-e][1,3]oxazin-2-one

Database IDs

• PubChem SID: 164279541
• PubChem CID: 25282316

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.4952314
• LogD (pH = 7.4): 3.6297736
• Log P: 3.6317894
• Molar Refractivity: 105.9409 cm^3
• Polarizability: 41.069477 Å^3
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds