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

• ChemBase ID: 205267
• Molecular Formular: C21H19NO5
• Molecular Mass: 365.37926
• Monoisotopic Mass: 365.12632271
• SMILES: c12c3c(OCN(C3)Cc3cc4c(OCO4)cc3)ccc2c(c(c(=O)o1)C)C
• Canonical SMILES: Cc1c(=O)oc2c(c1C)ccc1c2CN(CO1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H19NO5/c1-12-13(2)21(23)27-20-15(12)4-6-17-16(20)9-22(10-24-17)8-14-3-5-18-19(7-14)26-11-25-18/h3-7H,8-11H2,1-2H3
• InChIKey: WTPCCMYBWIRFSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261177
• PubChem CID: 1772504

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.5310397
• LogD (pH = 7.4): 3.548091
• Log P: 3.548313
• Molar Refractivity: 98.4136 cm^3
• Polarizability: 38.435974 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