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

• ChemBase ID: 207455
• Molecular Formular: C21H21NO5
• Molecular Mass: 367.39514
• Monoisotopic Mass: 367.14197278
• SMILES: c12c3CN(c4cc(c(cc4)OC)OC)COc3ccc2c(c(c(=O)o1)C)C
• Canonical SMILES: COc1cc(ccc1OC)N1COc2c(C1)c1oc(=O)c(c(c1cc2)C)C
• InChI: InChI=1S/C21H21NO5/c1-12-13(2)21(23)27-20-15(12)6-8-17-16(20)10-22(11-26-17)14-5-7-18(24-3)19(9-14)25-4/h5-9H,10-11H2,1-4H3
• InChIKey: MAKNSKBTGJGCCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263365
• PubChem CID: 1779786

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.7763839
• LogD (pH = 7.4): 3.7763839
• Log P: 3.7763839
• Molar Refractivity: 101.459 cm^3
• Polarizability: 38.783302 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