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

• ChemBase ID: 207438
• Molecular Formular: C22H21NO5
• Molecular Mass: 379.40584
• Monoisotopic Mass: 379.14197278
• SMILES: c12c(c(c(c(=O)o1)C)C)cc1c(c2C)OCN(C1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: O=c1oc2c(C)c3OCN(Cc3cc2c(c1C)C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H21NO5/c1-12-13(2)22(24)28-21-14(3)20-16(7-17(12)21)9-23(10-25-20)8-15-4-5-18-19(6-15)27-11-26-18/h4-7H,8-11H2,1-3H3
• InChIKey: XQEXLWNAMIPLCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263348
• PubChem CID: 1779753

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.034519
• LogD (pH = 7.4): 4.061381
• Log P: 4.061734
• Molar Refractivity: 103.4548 cm^3
• Polarizability: 40.200363 Å^3
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds