4-butyl-6-chloro-9-[2-(3,4-dimethoxyphenyl)ethyl]-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-2-one

• ChemBase ID: 207309
• Molecular Formular: C25H28ClNO5
• Molecular Mass: 457.94652
• Monoisotopic Mass: 457.16560068
• SMILES: c12c3c(c(cc(=O)o3)CCCC)cc(c1OCN(C2)CCc1cc(c(cc1)OC)OC)Cl
• Canonical SMILES: CCCCc1cc(=O)oc2c1cc(Cl)c1c2CN(CO1)CCc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C25H28ClNO5/c1-4-5-6-17-12-23(28)32-24-18(17)13-20(26)25-19(24)14-27(15-31-25)10-9-16-7-8-21(29-2)22(11-16)30-3/h7-8,11-13H,4-6,9-10,14-15H2,1-3H3
• InChIKey: OGPCIPXLXIAPPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-butyl-6-chloro-9-[2-(3,4-dimethoxyphenyl)ethyl]-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-2-one
• IUPAC Traditional name: 4-butyl-6-chloro-9-[2-(3,4-dimethoxyphenyl)ethyl]-8H,10H-chromeno[8,7-e][1,3]oxazin-2-one

Database IDs

• PubChem SID: 164263219
• PubChem CID: 1779335

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.3921046
• LogD (pH = 7.4): 5.439953
• Log P: 5.440598
• Molar Refractivity: 124.5788 cm^3
• Polarizability: 48.34646 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