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

• ChemBase ID: 207719
• Molecular Formular: C22H23NO3
• Molecular Mass: 349.42292
• Monoisotopic Mass: 349.1677936
• SMILES: c12c3c(c(cc(=O)o3)CCCC)ccc2OCN(C1)c1cc(ccc1)C
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc1c2CN(CO1)c1cccc(c1)C
• InChI: InChI=1S/C22H23NO3/c1-3-4-7-16-12-21(24)26-22-18(16)9-10-20-19(22)13-23(14-25-20)17-8-5-6-15(2)11-17/h5-6,8-12H,3-4,7,13-14H2,1-2H3
• InChIKey: HKFSDTFONDSOOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263629
• PubChem CID: 1780688

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.5433035
• LogD (pH = 7.4): 5.5433035
• Log P: 5.5433035
• Molar Refractivity: 103.0197 cm^3
• Polarizability: 39.188244 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds