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

• ChemBase ID: 205359
• Molecular Formular: C22H23NO3
• Molecular Mass: 349.42292
• Monoisotopic Mass: 349.1677936
• SMILES: c12c3c(c(cc(=O)o3)CCC)ccc2OCN(C1)C(c1ccccc1)C
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc1c2CN(CO1)C(c1ccccc1)C
• InChI: InChI=1S/C22H23NO3/c1-3-7-17-12-21(24)26-22-18(17)10-11-20-19(22)13-23(14-25-20)15(2)16-8-5-4-6-9-16/h4-6,8-12,15H,3,7,13-14H2,1-2H3
• InChIKey: OSQASRQBKLAJQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261269
• PubChem CID: 3842434

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.7349396
• LogD (pH = 7.4): 4.8338227
• Log P: 4.8352413
• Molar Refractivity: 101.9104 cm^3
• Polarizability: 39.655933 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds