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

• ChemBase ID: 206203
• Molecular Formular: C21H19NO5
• Molecular Mass: 365.37926
• Monoisotopic Mass: 365.12632271
• SMILES: c12c3c(c(cc(=O)o3)CCC)ccc2OCN(C1)c1cc2c(OCO2)cc1
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc1c2CN(CO1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H19NO5/c1-2-3-13-8-20(23)27-21-15(13)5-7-17-16(21)10-22(11-24-17)14-4-6-18-19(9-14)26-12-25-18/h4-9H,2-3,10-12H2,1H3
• InChIKey: KKKUECUIXZYBMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262113
• PubChem CID: 1807096

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.2085466
• LogD (pH = 7.4): 4.2085466
• Log P: 4.2085466
• Molar Refractivity: 99.1444 cm^3
• Polarizability: 38.05768 Å^3
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds