N-(5-{8-methoxy-12-methyl-4,6-dioxa-12-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),8,10-tetraene-11-carbonyl}-2-methylphenyl)-3-methylbutanamide

• ChemBase ID: 227261
• Molecular Formular: C26H30N2O5
• Molecular Mass: 450.5268
• Monoisotopic Mass: 450.21547207
• SMILES: C1(=Cc2c(c3c(cc2CCN1C)OCO3)OC)C(=O)c1cc(NC(=O)CC(C)C)c(cc1)C
• Canonical SMILES: COc1c2C=C(N(CCc2cc2c1OCO2)C)C(=O)c1ccc(c(c1)NC(=O)CC(C)C)C
• InChI: InChI=1S/C26H30N2O5/c1-15(2)10-23(29)27-20-11-18(7-6-16(20)3)24(30)21-13-19-17(8-9-28(21)4)12-22-26(25(19)31-5)33-14-32-22/h6-7,11-13,15H,8-10,14H2,1-5H3,(H,27,29)
• InChIKey: HORVZVDMPDAWFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-{8-methoxy-12-methyl-4,6-dioxa-12-azatricyclo[7.5.0.0^3,^7]tetradeca-1,3(7),8,10-tetraene-11-carbonyl}-2-methylphenyl)-3-methylbutanamide
• IUPAC Traditional name: N-(5-{8-methoxy-12-methyl-4,6-dioxa-12-azatricyclo[7.5.0.0^3,^7]tetradeca-1,3(7),8,10-tetraene-11-carbonyl}-2-methylphenyl)-3-methylbutanamide

Database IDs

• PubChem SID: 164283171
• PubChem CID: 71754391

CALCULATED PROPERTIES

• Acid pKa: 13.9663725
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.234072
• LogD (pH = 7.4): 4.238761
• Log P: 4.238821
• Molar Refractivity: 129.7916 cm^3
• Polarizability: 48.339706 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds