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

• ChemBase ID: 206942
• Molecular Formular: C25H23NO3
• Molecular Mass: 385.45502
• Monoisotopic Mass: 385.1677936
• SMILES: c12c(c3c(c(=O)o1)cccc3)cc1c(c2C)OCN(C1)CC(c1ccccc1)C
• Canonical SMILES: CC(c1ccccc1)CN1COc2c(C1)cc1c(c2C)oc(=O)c2c1cccc2
• InChI: InChI=1S/C25H23NO3/c1-16(18-8-4-3-5-9-18)13-26-14-19-12-22-20-10-6-7-11-21(20)25(27)29-24(22)17(2)23(19)28-15-26/h3-12,16H,13-15H2,1-2H3
• InChIKey: CKEMGGRMAJNXHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262852
• PubChem CID: 3565157

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.3967333
• LogD (pH = 7.4): 5.53704
• Log P: 5.5391574
• Molar Refractivity: 113.6659 cm^3
• Polarizability: 45.112965 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds