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

• ChemBase ID: 206383
• Molecular Formular: C22H23NO5
• Molecular Mass: 381.42172
• Monoisotopic Mass: 381.15762284
• SMILES: c12c3c(c(cc(=O)o3)CCC)ccc2OCN(C1)c1cc(c(cc1)OC)OC
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc1c2CN(CO1)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C22H23NO5/c1-4-5-14-10-21(24)28-22-16(14)7-9-18-17(22)12-23(13-27-18)15-6-8-19(25-2)20(11-15)26-3/h6-11H,4-5,12-13H2,1-3H3
• InChIKey: LQPISLIFGOSNOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262293
• PubChem CID: 1807592

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.269971
• LogD (pH = 7.4): 4.269971
• Log P: 4.269971
• Molar Refractivity: 106.3039 cm^3
• Polarizability: 40.621887 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