4-butyl-9-[(3,4,5-trimethoxyphenyl)methyl]-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-2-one

• ChemBase ID: 201724
• Molecular Formular: C25H29NO6
• Molecular Mass: 439.50086
• Monoisotopic Mass: 439.19948765
• SMILES: c12c3c(OCN(C3)Cc3cc(c(c(c3)OC)OC)OC)ccc1c(cc(=O)o2)CCCC
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc1c2CN(CO1)Cc1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C25H29NO6/c1-5-6-7-17-12-23(27)32-24-18(17)8-9-20-19(24)14-26(15-31-20)13-16-10-21(28-2)25(30-4)22(11-16)29-3/h8-12H,5-7,13-15H2,1-4H3
• InChIKey: OTMHPSLHHPRUCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-butyl-9-[(3,4,5-trimethoxyphenyl)methyl]-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-2-one
• IUPAC Traditional name: 4-butyl-9-[(3,4,5-trimethoxyphenyl)methyl]-8H,10H-chromeno[8,7-e][1,3]oxazin-2-one

Database IDs

• PubChem SID: 164257634
• PubChem CID: 1761521

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.3779306
• LogD (pH = 7.4): 4.3900642
• Log P: 4.390221
• Molar Refractivity: 121.4822 cm^3
• Polarizability: 47.209408 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