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

• ChemBase ID: 204339
• Molecular Formular: C23H25NO4
• Molecular Mass: 379.4489
• Monoisotopic Mass: 379.17835829
• SMILES: c12c3c(c(cc(=O)o3)CCCC)ccc2OCN(C1)c1ccc(cc1)OCC
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc1c2CN(CO1)c1ccc(cc1)OCC
• InChI: InChI=1S/C23H25NO4/c1-3-5-6-16-13-22(25)28-23-19(16)11-12-21-20(23)14-24(15-27-21)17-7-9-18(10-8-17)26-4-2/h7-13H,3-6,14-15H2,1-2H3
• InChIKey: WTXSZYYDDNYRNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260249
• PubChem CID: 1768459

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.2290187
• LogD (pH = 7.4): 5.2290187
• Log P: 5.2290187
• Molar Refractivity: 109.1903 cm^3
• Polarizability: 41.778088 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds