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)-3-methylbutanamide

• ChemBase ID: 224249
• Molecular Formular: C25H28N2O5
• Molecular Mass: 436.50022
• Monoisotopic Mass: 436.19982201
• SMILES: C1(=Cc2c(c3c(cc2CCN1C)OCO3)OC)C(=O)c1ccc(NC(=O)CC(C)C)cc1
• Canonical SMILES: COc1c2C=C(N(CCc2cc2c1OCO2)C)C(=O)c1ccc(cc1)NC(=O)CC(C)C
• InChI: InChI=1S/C25H28N2O5/c1-15(2)11-22(28)26-18-7-5-16(6-8-18)23(29)20-13-19-17(9-10-27(20)3)12-21-25(24(19)30-4)32-14-31-21/h5-8,12-13,15H,9-11,14H2,1-4H3,(H,26,28)
• InChIKey: NHXBJOXHAXYHKB-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)-3-methylbutanamide
• 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)-3-methylbutanamide

Database IDs

• PubChem SID: 164280159
• PubChem CID: 51052234

CALCULATED PROPERTIES

• Acid pKa: 13.576913
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.7204275
• LogD (pH = 7.4): 3.7253366
• Log P: 3.7253997
• Molar Refractivity: 124.7504 cm^3
• Polarizability: 46.576313 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