12-methyl-3-(2,4,6-trimethylphenyl)-2,3,4,6,7,8,9,10-octahydro-1,11-dioxa-3-azatetraphen-10-one

• ChemBase ID: 206428
• Molecular Formular: C25H27NO3
• Molecular Mass: 389.48678
• Monoisotopic Mass: 389.19909373
• SMILES: c12c(c3c(c(=O)o1)CCCC3)cc1c(c2C)OCN(c2c(cc(cc2C)C)C)C1
• Canonical SMILES: Cc1cc(C)c(c(c1)C)N1COc2c(C1)cc1c(c2C)oc(=O)c2c1CCCC2
• InChI: InChI=1S/C25H27NO3/c1-14-9-15(2)22(16(3)10-14)26-12-18-11-21-19-7-5-6-8-20(19)25(27)29-24(21)17(4)23(18)28-13-26/h9-11H,5-8,12-13H2,1-4H3
• InChIKey: AEHSHZSJZHBZDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 12-methyl-3-(2,4,6-trimethylphenyl)-2,3,4,6,7,8,9,10-octahydro-1,11-dioxa-3-azatetraphen-10-one
• IUPAC Traditional name: 12-methyl-3-(2,4,6-trimethylphenyl)-2,4,6,7,8,9-hexahydro-1,11-dioxa-3-azatetraphen-10-one

Database IDs

• PubChem SID: 164262338
• PubChem CID: 1775516

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.570823
• LogD (pH = 7.4): 6.570823
• Log P: 6.570823
• Molar Refractivity: 116.0972 cm^3
• Polarizability: 43.753586 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds