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

• ChemBase ID: 200952
• Molecular Formular: C23H25NO4
• Molecular Mass: 379.4489
• Monoisotopic Mass: 379.17835829
• SMILES: c12c3c(OCN(C3)Cc3ccc(cc3)OC)ccc1c(cc(=O)o2)CCCC
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc1c2CN(CO1)Cc1ccc(cc1)OC
• InChI: InChI=1S/C23H25NO4/c1-3-4-5-17-12-22(25)28-23-19(17)10-11-21-20(23)14-24(15-27-21)13-16-6-8-18(26-2)9-7-16/h6-12H,3-5,13-15H2,1-2H3
• InChIKey: JSZSBDVKVRNDHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256862
• PubChem CID: 1806039

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.673596
• LogD (pH = 7.4): 4.7051463
• Log P: 4.7055635
• Molar Refractivity: 108.5558 cm^3
• Polarizability: 42.165028 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds