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

• ChemBase ID: 206618
• Molecular Formular: C25H29NO3
• Molecular Mass: 391.50266
• Monoisotopic Mass: 391.21474379
• SMILES: c12c3c(c(cc(=O)o3)CCCC)ccc2OCN(C1)c1ccc(cc1)CCCC
• Canonical SMILES: CCCCc1ccc(cc1)N1COc2c(C1)c1oc(=O)cc(c1cc2)CCCC
• InChI: InChI=1S/C25H29NO3/c1-3-5-7-18-9-11-20(12-10-18)26-16-22-23(28-17-26)14-13-21-19(8-6-4-2)15-24(27)29-25(21)22/h9-15H,3-8,16-17H2,1-2H3
• InChIKey: AMPXRVFGAWQHJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262528
• PubChem CID: 1776150

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.8770094
• LogD (pH = 7.4): 6.8770094
• Log P: 6.8770094
• Molar Refractivity: 116.8227 cm^3
• Polarizability: 44.717705 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds