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

• ChemBase ID: 206040
• Molecular Formular: C26H31NO3
• Molecular Mass: 405.52924
• Monoisotopic Mass: 405.23039386
• SMILES: N1(c2c(C(C)C)cccc2C)Cc2c(c(c3c(c(cc(=O)o3)CCCC)c2)C)OC1
• Canonical SMILES: CCCCc1cc(=O)oc2c1cc1CN(COc1c2C)c1c(C)cccc1C(C)C
• InChI: InChI=1S/C26H31NO3/c1-6-7-10-19-13-23(28)30-26-18(5)25-20(12-22(19)26)14-27(15-29-25)24-17(4)9-8-11-21(24)16(2)3/h8-9,11-13,16H,6-7,10,14-15H2,1-5H3
• InChIKey: KAYGOIVNUGRKKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261950
• PubChem CID: 1806549

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 7.301734
• LogD (pH = 7.4): 7.301734
• Log P: 7.301734
• Molar Refractivity: 122.2517 cm^3
• Polarizability: 46.407406 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