12-methyl-3-(1-phenylethyl)-2,3,4,10-tetrahydro-1,11-dioxa-3-azatetraphen-10-one

• ChemBase ID: 206098
• Molecular Formular: C24H21NO3
• Molecular Mass: 371.42844
• Monoisotopic Mass: 371.15214354
• SMILES: c12c(c3c(c(=O)o1)cccc3)cc1c(c2C)OCN(C1)C(c1ccccc1)C
• Canonical SMILES: CC(N1COc2c(C1)cc1c(c2C)oc(=O)c2c1cccc2)c1ccccc1
• InChI: InChI=1S/C24H21NO3/c1-15-22-18(13-25(14-27-22)16(2)17-8-4-3-5-9-17)12-21-19-10-6-7-11-20(19)24(26)28-23(15)21/h3-12,16H,13-14H2,1-2H3
• InChIKey: BAQFFNNJFXCQSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 12-methyl-3-(1-phenylethyl)-2,3,4,10-tetrahydro-1,11-dioxa-3-azatetraphen-10-one
• IUPAC Traditional name: 12-methyl-3-(1-phenylethyl)-2,4-dihydro-1,11-dioxa-3-azatetraphen-10-one

Database IDs

• PubChem SID: 164262008
• PubChem CID: 3350470

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.280671
• LogD (pH = 7.4): 5.301822
• Log P: 5.3020983
• Molar Refractivity: 108.8581 cm^3
• Polarizability: 43.344078 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds