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

• ChemBase ID: 204159
• Molecular Formular: C22H21NO5
• Molecular Mass: 379.40584
• Monoisotopic Mass: 379.14197278
• SMILES: c12c3c(OCN(C3)Cc3cc4c(OCO4)cc3)ccc1c(cc(=O)o2)CCC
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc1c2CN(CO1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H21NO5/c1-2-3-15-9-21(24)28-22-16(15)5-7-18-17(22)11-23(12-25-18)10-14-4-6-19-20(8-14)27-13-26-19/h4-9H,2-3,10-13H2,1H3
• InChIKey: WKZAPSXMLBFSKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260069
• PubChem CID: 1767967

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.0245733
• LogD (pH = 7.4): 4.041677
• Log P: 4.0418997
• Molar Refractivity: 103.2585 cm^3
• Polarizability: 40.27472 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