3-(4-butoxyphenyl)-6-butyl-10-methyl-2H,3H,4H,8H-chromeno[6,7-e][1,3]oxazin-8-one

• ChemBase ID: 203956
• Molecular Formular: C26H31NO4
• Molecular Mass: 421.52864
• Monoisotopic Mass: 421.22530848
• SMILES: c12c(c(cc(=O)o2)CCCC)cc2c(c1C)OCN(C2)c1ccc(cc1)OCCCC
• Canonical SMILES: CCCCOc1ccc(cc1)N1COc2c(C1)cc1c(c2C)oc(=O)cc1CCCC
• InChI: InChI=1S/C26H31NO4/c1-4-6-8-19-15-24(28)31-26-18(3)25-20(14-23(19)26)16-27(17-30-25)21-9-11-22(12-10-21)29-13-7-5-2/h9-12,14-15H,4-8,13,16-17H2,1-3H3
• InChIKey: XLWBNAMGIHEDKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-butoxyphenyl)-6-butyl-10-methyl-2H,3H,4H,8H-chromeno[6,7-e][1,3]oxazin-8-one
• IUPAC Traditional name: 3-(4-butoxyphenyl)-6-butyl-10-methyl-2H,4H-chromeno[6,7-e][1,3]oxazin-8-one

Database IDs

• PubChem SID: 164259866
• PubChem CID: 1767333

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 6.709531
• LogD (pH = 7.4): 6.709531
• Log P: 6.709531
• Molar Refractivity: 123.3565 cm^3
• Polarizability: 47.22931 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds