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

• ChemBase ID: 205151
• Molecular Formular: C21H21NO4
• Molecular Mass: 351.39574
• Monoisotopic Mass: 351.14705816
• SMILES: c12c3c(c(cc(=O)o3)CCC)ccc2OCN(C1)c1cc(OC)ccc1
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc1c2CN(CO1)c1cccc(c1)OC
• InChI: InChI=1S/C21H21NO4/c1-3-5-14-10-20(23)26-21-17(14)8-9-19-18(21)12-22(13-25-19)15-6-4-7-16(11-15)24-2/h4,6-11H,3,5,12-13H2,1-2H3
• InChIKey: BIZMDAJKHCIASC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261061
• PubChem CID: 1772086

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.427642
• LogD (pH = 7.4): 4.427642
• Log P: 4.427642
• Molar Refractivity: 99.8407 cm^3
• Polarizability: 38.096798 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds