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

• ChemBase ID: 206100
• Molecular Formular: C25H29NO5
• Molecular Mass: 423.50146
• Monoisotopic Mass: 423.20457303
• SMILES: c12c3c(OCN(C3)CCc3cc(c(cc3)OC)OC)ccc1c(cc(=O)o2)CCCC
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc1c2CN(CO1)CCc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C25H29NO5/c1-4-5-6-18-14-24(27)31-25-19(18)8-10-21-20(25)15-26(16-30-21)12-11-17-7-9-22(28-2)23(13-17)29-3/h7-10,13-14H,4-6,11-12,15-16H2,1-3H3
• InChIKey: KELXADFYBIKERR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262010
• PubChem CID: 1806786

CALCULATED PROPERTIES

• Molar Refractivity: 119.774 cm^3
• Polarizability: 46.45051 Å^3
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.674353
• LogD (pH = 7.4): 4.8340845
• Log P: 4.8365536

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds