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)-2-methylpropanamide

• ChemBase ID: 226794
• Molecular Formular: C25H28N2O5
• Molecular Mass: 436.50022
• Monoisotopic Mass: 436.19982201
• SMILES: C1(=Cc2c(c3c(cc2CCN1C)OCO3)OC)C(=O)c1cc(NC(=O)C(C)C)c(cc1)C
• Canonical SMILES: COc1c2C=C(N(CCc2cc2c1OCO2)C)C(=O)c1ccc(c(c1)NC(=O)C(C)C)C
• InChI: InChI=1S/C25H28N2O5/c1-14(2)25(29)26-19-10-17(7-6-15(19)3)22(28)20-12-18-16(8-9-27(20)4)11-21-24(23(18)30-5)32-13-31-21/h6-7,10-12,14H,8-9,13H2,1-5H3,(H,26,29)
• InChIKey: ORAMXXVNHQUWDY-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)-2-methylpropanamide
• 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)-2-methylpropanamide

Database IDs

• PubChem SID: 164282704
• PubChem CID: 71753946

CALCULATED PROPERTIES

• Acid pKa: 13.84655
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.0454726
• LogD (pH = 7.4): 4.0501595
• Log P: 4.0502195
• Molar Refractivity: 125.2165 cm^3
• Polarizability: 46.500965 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds