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

• ChemBase ID: 204957
• Molecular Formular: C23H25NO5
• Molecular Mass: 395.4483
• Monoisotopic Mass: 395.17327291
• SMILES: c12c3c(c(cc(=O)o3)CCCC)ccc2OCN(C1)c1cc(c(cc1)OC)OC
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc1c2CN(CO1)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C23H25NO5/c1-4-5-6-15-11-22(25)29-23-17(15)8-10-19-18(23)13-24(14-28-19)16-7-9-20(26-2)21(12-16)27-3/h7-12H,4-6,13-14H2,1-3H3
• InChIKey: PZDUAXZPELZLST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260867
• PubChem CID: 1771461

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.7145395
• LogD (pH = 7.4): 4.7145395
• Log P: 4.7145395
• Molar Refractivity: 110.9049 cm^3
• Polarizability: 42.461018 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