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

• ChemBase ID: 206108
• Molecular Formular: C26H31NO5
• Molecular Mass: 437.52804
• Monoisotopic Mass: 437.2202231
• SMILES: c12c(c(cc(=O)o2)CCCC)cc2c(c1C)OCN(C2)CCc1cc(c(cc1)OC)OC
• Canonical SMILES: CCCCc1cc(=O)oc2c1cc1CN(COc1c2C)CCc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C26H31NO5/c1-5-6-7-19-14-24(28)32-26-17(2)25-20(13-21(19)26)15-27(16-31-25)11-10-18-8-9-22(29-3)23(12-18)30-4/h8-9,12-14H,5-7,10-11,15-16H2,1-4H3
• InChIKey: PHBKIBVDVNUUEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262018
• PubChem CID: 1806816

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.1113877
• LogD (pH = 7.4): 5.345989
• Log P: 5.349975
• Molar Refractivity: 124.8152 cm^3
• Polarizability: 48.21669 Å^3
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds