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

• ChemBase ID: 207461
• Molecular Formular: C24H27NO5
• Molecular Mass: 409.47488
• Monoisotopic Mass: 409.18892297
• SMILES: c12c3c(OCN(C3)Cc3cc(c(cc3)OC)OC)ccc1c(cc(=O)o2)CCCC
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc1c2CN(CO1)Cc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C24H27NO5/c1-4-5-6-17-12-23(26)30-24-18(17)8-10-20-19(24)14-25(15-29-20)13-16-7-9-21(27-2)22(11-16)28-3/h7-12H,4-6,13-15H2,1-3H3
• InChIKey: YLZHRUDEPKABMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263371
• PubChem CID: 1779811

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.528959
• LogD (pH = 7.4): 4.547649
• Log P: 4.547892
• Molar Refractivity: 115.019 cm^3
• Polarizability: 44.683792 Å^3
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds