6-butyl-10-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]-2H,3H,4H,8H-chromeno[6,7-e][1,3]oxazin-8-one

• ChemBase ID: 205505
• Molecular Formular: C26H31NO6
• Molecular Mass: 453.52744
• Monoisotopic Mass: 453.21513772
• SMILES: c12c(c(cc(=O)o2)CCCC)cc2c(c1C)OCN(C2)Cc1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: CCCCc1cc(=O)oc2c1cc1CN(COc1c2C)Cc1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C26H31NO6/c1-6-7-8-18-12-23(28)33-25-16(2)24-19(11-20(18)25)14-27(15-32-24)13-17-9-21(29-3)26(31-5)22(10-17)30-4/h9-12H,6-8,13-15H2,1-5H3
• InChIKey: HTOYIPNJMVKOMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-butyl-10-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]-2H,3H,4H,8H-chromeno[6,7-e][1,3]oxazin-8-one
• IUPAC Traditional name: 6-butyl-10-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]-2H,4H-chromeno[6,7-e][1,3]oxazin-8-one

Database IDs

• PubChem SID: 164261415
• PubChem CID: 1773516

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.884877
• LogD (pH = 7.4): 4.903401
• Log P: 4.9036427
• Molar Refractivity: 126.5234 cm^3
• Polarizability: 48.97436 Å^3
• Polar Surface Area: 66.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds