3-(2H-1,3-benzodioxol-5-yl)-6,7,10-trimethyl-2H,3H,4H,8H-chromeno[6,7-e][1,3]oxazin-8-one

• ChemBase ID: 206860
• Molecular Formular: C21H19NO5
• Molecular Mass: 365.37926
• Monoisotopic Mass: 365.12632271
• SMILES: c12c(c(c(c(=O)o1)C)C)cc1c(c2C)OCN(C1)c1cc2c(OCO2)cc1
• Canonical SMILES: O=c1oc2c(C)c3OCN(Cc3cc2c(c1C)C)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H19NO5/c1-11-12(2)21(23)27-20-13(3)19-14(6-16(11)20)8-22(9-24-19)15-4-5-17-18(7-15)26-10-25-17/h4-7H,8-10H2,1-3H3
• InChIKey: ADXOJMNCCJZBSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-6,7,10-trimethyl-2H,3H,4H,8H-chromeno[6,7-e][1,3]oxazin-8-one
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-6,7,10-trimethyl-2H,4H-chromeno[6,7-e][1,3]oxazin-8-one

Database IDs

• PubChem SID: 164262770
• PubChem CID: 1777412

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.228381
• LogD (pH = 7.4): 4.228381
• Log P: 4.228381
• Molar Refractivity: 99.3407 cm^3
• Polarizability: 37.983913 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