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

• ChemBase ID: 207222
• Molecular Formular: C22H23NO3
• Molecular Mass: 349.42292
• Monoisotopic Mass: 349.1677936
• SMILES: c12c3c(c(cc(=O)o3)C)ccc2OCN(C1)c1ccc(cc1)CCCC
• Canonical SMILES: CCCCc1ccc(cc1)N1COc2c(C1)c1oc(=O)cc(c1cc2)C
• InChI: InChI=1S/C22H23NO3/c1-3-4-5-16-6-8-17(9-7-16)23-13-19-20(25-14-23)11-10-18-15(2)12-21(24)26-22(18)19/h6-12H,3-5,13-14H2,1-2H3
• InChIKey: DKGNBPCCEAKIPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263132
• PubChem CID: 1778403

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: 39.186573 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