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

• ChemBase ID: 207374
• Molecular Formular: C22H21NO5
• Molecular Mass: 379.40584
• Monoisotopic Mass: 379.14197278
• SMILES: c12c3c(c(cc(=O)o3)CCCC)ccc2OCN(C1)c1cc2c(OCO2)cc1
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc1c2CN(CO1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H21NO5/c1-2-3-4-14-9-21(24)28-22-16(14)6-8-18-17(22)11-23(12-25-18)15-5-7-19-20(10-15)27-13-26-19/h5-10H,2-4,11-13H2,1H3
• InChIKey: YRYREFBTPLLBIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263284
• PubChem CID: 1779537

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.6531153
• LogD (pH = 7.4): 4.6531153
• Log P: 4.6531153
• Molar Refractivity: 103.7454 cm^3
• Polarizability: 39.895157 Å^3
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds