3-[(3-chlorophenyl)methyl]-6-ethyl-10-methyl-2H,3H,4H,8H-chromeno[6,7-e][1,3]oxazin-8-one

• ChemBase ID: 207232
• Molecular Formular: C21H20ClNO3
• Molecular Mass: 369.8414
• Monoisotopic Mass: 369.11317119
• SMILES: c12c(c(cc(=O)o2)CC)cc2c(c1C)OCN(C2)Cc1cc(Cl)ccc1
• Canonical SMILES: CCc1cc(=O)oc2c1cc1CN(COc1c2C)Cc1cccc(c1)Cl
• InChI: InChI=1S/C21H20ClNO3/c1-3-15-9-19(24)26-21-13(2)20-16(8-18(15)21)11-23(12-25-20)10-14-5-4-6-17(22)7-14/h4-9H,3,10-12H2,1-2H3
• InChIKey: SFTRPADNXMEOSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-chlorophenyl)methyl]-6-ethyl-10-methyl-2H,3H,4H,8H-chromeno[6,7-e][1,3]oxazin-8-one
• IUPAC Traditional name: 3-[(3-chlorophenyl)methyl]-6-ethyl-10-methyl-2H,4H-chromeno[6,7-e][1,3]oxazin-8-one

Database IDs

• PubChem SID: 164263142
• PubChem CID: 1778442

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.07081
• LogD (pH = 7.4): 5.091296
• Log P: 5.0915637
• Molar Refractivity: 102.7366 cm^3
• Polarizability: 39.592644 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds