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

• ChemBase ID: 204392
• Molecular Formular: C23H25NO3
• Molecular Mass: 363.4495
• Monoisotopic Mass: 363.18344367
• SMILES: c12c3c(c(cc(=O)o3)CCCC)ccc2OCN(C1)C(c1ccccc1)C
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc1c2CN(CO1)C(c1ccccc1)C
• InChI: InChI=1S/C23H25NO3/c1-3-4-8-18-13-22(25)27-23-19(18)11-12-21-20(23)14-24(15-26-21)16(2)17-9-6-5-7-10-17/h5-7,9-13,16H,3-4,8,14-15H2,1-2H3
• InChIKey: BTMXKFUSJFHESO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260302
• PubChem CID: 4355258

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.1795096
• LogD (pH = 7.4): 5.278392
• Log P: 5.27981
• Molar Refractivity: 106.5114 cm^3
• Polarizability: 41.500275 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