3-benzyl-12-methyl-2,3,4,10-tetrahydro-1,11-dioxa-3-azatetraphen-10-one

• ChemBase ID: 204003
• Molecular Formular: C23H19NO3
• Molecular Mass: 357.40186
• Monoisotopic Mass: 357.13649347
• SMILES: c12c(c3c(c(=O)o1)cccc3)cc1c(c2C)OCN(C1)Cc1ccccc1
• Canonical SMILES: Cc1c2OCN(Cc2cc2c1oc(=O)c1c2cccc1)Cc1ccccc1
• InChI: InChI=1S/C23H19NO3/c1-15-21-17(13-24(14-26-21)12-16-7-3-2-4-8-16)11-20-18-9-5-6-10-19(18)23(25)27-22(15)20/h2-11H,12-14H2,1H3
• InChIKey: RBOMQLIHFWAPJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259913
• PubChem CID: 1767489

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.873081
• LogD (pH = 7.4): 4.8853645
• Log P: 4.8855233
• Molar Refractivity: 104.4393 cm^3
• Polarizability: 41.498367 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds