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

• ChemBase ID: 205345
• Molecular Formular: C21H19NO5
• Molecular Mass: 365.37926
• Monoisotopic Mass: 365.12632271
• SMILES: c12c3CN(c4cc5c(OCCO5)cc4)COc3ccc2c(c(c(=O)o1)C)C
• Canonical SMILES: O=c1oc2c3CN(COc3ccc2c(c1C)C)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C21H19NO5/c1-12-13(2)21(23)27-20-15(12)4-6-17-16(20)10-22(11-26-17)14-3-5-18-19(9-14)25-8-7-24-18/h3-6,9H,7-8,10-11H2,1-2H3
• InChIKey: LAPWAPOXKSFHTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261255
• PubChem CID: 1772779

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.6048589
• LogD (pH = 7.4): 3.6048589
• Log P: 3.6048589
• Molar Refractivity: 99.49 cm^3
• Polarizability: 38.06012 Å^3
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds