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

• ChemBase ID: 206551
• Molecular Formular: C23H25NO3
• Molecular Mass: 363.4495
• Monoisotopic Mass: 363.18344367
• SMILES: c12c3c(c(cc(=O)o3)CCCC)ccc2OCN(C1)c1cc(ccc1)CC
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc1c2CN(CO1)c1cccc(c1)CC
• InChI: InChI=1S/C23H25NO3/c1-3-5-8-17-13-22(25)27-23-19(17)10-11-21-20(23)14-24(15-26-21)18-9-6-7-16(4-2)12-18/h6-7,9-13H,3-5,8,14-15H2,1-2H3
• InChIKey: HDXDTLBRMIRPJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262461
• PubChem CID: 1775926

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.987872
• LogD (pH = 7.4): 5.987872
• Log P: 5.987872
• Molar Refractivity: 107.6207 cm^3
• Polarizability: 41.0309 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds