N-(4-{8-methoxy-12-methyl-4,6-dioxa-12-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),8,10-tetraene-11-carbonyl}phenyl)-2-phenoxyacetamide

• ChemBase ID: 224148
• Molecular Formular: C28H26N2O6
• Molecular Mass: 486.51584
• Monoisotopic Mass: 486.17908656
• SMILES: C1(=Cc2c(c3c(cc2CCN1C)OCO3)OC)C(=O)c1ccc(NC(=O)COc2ccccc2)cc1
• Canonical SMILES: COc1c2C=C(N(CCc2cc2c1OCO2)C)C(=O)c1ccc(cc1)NC(=O)COc1ccccc1
• InChI: InChI=1S/C28H26N2O6/c1-30-13-12-19-14-24-28(36-17-35-24)27(33-2)22(19)15-23(30)26(32)18-8-10-20(11-9-18)29-25(31)16-34-21-6-4-3-5-7-21/h3-11,14-15H,12-13,16-17H2,1-2H3,(H,29,31)
• InChIKey: CVCMFJQSHPKSMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-{8-methoxy-12-methyl-4,6-dioxa-12-azatricyclo[7.5.0.0^3,^7]tetradeca-1,3(7),8,10-tetraene-11-carbonyl}phenyl)-2-phenoxyacetamide
• IUPAC Traditional name: N-(4-{8-methoxy-12-methyl-4,6-dioxa-12-azatricyclo[7.5.0.0^3,^7]tetradeca-1,3(7),8,10-tetraene-11-carbonyl}phenyl)-2-phenoxyacetamide

Database IDs

• PubChem SID: 164280058
• PubChem CID: 51052134

CALCULATED PROPERTIES

• Acid pKa: 12.315337
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 3.8052335
• LogD (pH = 7.4): 3.810112
• Log P: 3.8101797
• Molar Refractivity: 136.936 cm^3
• Polarizability: 51.32544 Å^3
• Polar Surface Area: 86.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds