9-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-propyl-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-2-one

• ChemBase ID: 207509
• Molecular Formular: C22H21NO5
• Molecular Mass: 379.40584
• Monoisotopic Mass: 379.14197278
• SMILES: c12c3c(c(cc(=O)o3)CCC)ccc2OCN(C1)c1cc2c(OCCO2)cc1
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc1c2CN(CO1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C22H21NO5/c1-2-3-14-10-21(24)28-22-16(14)5-7-18-17(22)12-23(13-27-18)15-4-6-19-20(11-15)26-9-8-25-19/h4-7,10-11H,2-3,8-9,12-13H2,1H3
• InChIKey: PGDMFWXMOVRGTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-propyl-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-2-one
• IUPAC Traditional name: 9-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-propyl-8H,10H-chromeno[8,7-e][1,3]oxazin-2-one

Database IDs

• PubChem SID: 164263419
• PubChem CID: 1779949

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.098446
• LogD (pH = 7.4): 4.098446
• Log P: 4.098446
• Molar Refractivity: 104.3349 cm^3
• Polarizability: 39.897713 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