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-methylpropanamide

• ChemBase ID: 224221
• Molecular Formular: C24H26N2O5
• Molecular Mass: 422.47364
• Monoisotopic Mass: 422.18417194
• SMILES: C1(=Cc2c(c3c(cc2CCN1C)OCO3)OC)C(=O)c1ccc(NC(=O)C(C)C)cc1
• Canonical SMILES: COc1c2C=C(N(CCc2cc2c1OCO2)C)C(=O)c1ccc(cc1)NC(=O)C(C)C
• InChI: InChI=1S/C24H26N2O5/c1-14(2)24(28)25-17-7-5-15(6-8-17)21(27)19-12-18-16(9-10-26(19)3)11-20-23(22(18)29-4)31-13-30-20/h5-8,11-12,14H,9-10,13H2,1-4H3,(H,25,28)
• InChIKey: RYZKATOJVKJQCK-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-methylpropanamide
• 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-methylpropanamide

Database IDs

• PubChem SID: 164280131
• PubChem CID: 51052206

CALCULATED PROPERTIES

• Acid pKa: 13.462946
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.5318284
• LogD (pH = 7.4): 3.536735
• Log P: 3.5367982
• Molar Refractivity: 120.1753 cm^3
• Polarizability: 44.737972 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