4-methyl-9-(1,2,3,4-tetrahydronaphthalen-1-yl)-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-2-one

• ChemBase ID: 207017
• Molecular Formular: C22H21NO3
• Molecular Mass: 347.40704
• Monoisotopic Mass: 347.15214354
• SMILES: c12c3c(c(cc(=O)o3)C)ccc2OCN(C1)C1c2c(CCC1)cccc2
• Canonical SMILES: O=c1cc(C)c2c(o1)c1CN(COc1cc2)C1CCCc2c1cccc2
• InChI: InChI=1S/C22H21NO3/c1-14-11-21(24)26-22-16(14)9-10-20-18(22)12-23(13-25-20)19-8-4-6-15-5-2-3-7-17(15)19/h2-3,5,7,9-11,19H,4,6,8,12-13H2,1H3
• InChIKey: ACEBAOYNILNPCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262927
• PubChem CID: 3769810

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.2841783
• LogD (pH = 7.4): 4.514432
• Log P: 4.5183215
• Molar Refractivity: 100.4714 cm^3
• Polarizability: 38.844128 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds