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

• ChemBase ID: 204579
• Molecular Formular: C24H21NO3
• Molecular Mass: 371.42844
• Monoisotopic Mass: 371.15214354
• SMILES: c12c(c3c(c(=O)o1)cccc3)cc1c(c2C)OCN(C1)Cc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)CN1COc2c(C1)cc1c(c2C)oc(=O)c2c1cccc2
• InChI: InChI=1S/C24H21NO3/c1-15-7-9-17(10-8-15)12-25-13-18-11-21-19-5-3-4-6-20(19)24(26)28-23(21)16(2)22(18)27-14-25/h3-11H,12-14H2,1-2H3
• InChIKey: JJBIIZSHLUKWCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260489
• PubChem CID: 1769095

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.386689
• LogD (pH = 7.4): 5.3987885
• Log P: 5.398945
• Molar Refractivity: 109.4805 cm^3
• Polarizability: 43.264473 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