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-phenylpropanamide

• ChemBase ID: 224251
• Molecular Formular: C29H28N2O5
• Molecular Mass: 484.54302
• Monoisotopic Mass: 484.19982201
• SMILES: C1(=Cc2c(c3c(cc2CCN1C)OCO3)OC)C(=O)c1ccc(NC(=O)CCc2ccccc2)cc1
• Canonical SMILES: COc1c2C=C(N(CCc2cc2c1OCO2)C)C(=O)c1ccc(cc1)NC(=O)CCc1ccccc1
• InChI: InChI=1S/C29H28N2O5/c1-31-15-14-21-16-25-29(36-18-35-25)28(34-2)23(21)17-24(31)27(33)20-9-11-22(12-10-20)30-26(32)13-8-19-6-4-3-5-7-19/h3-7,9-12,16-17H,8,13-15,18H2,1-2H3,(H,30,32)
• InChIKey: QYORHEIRBXJKBD-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-phenylpropanamide
• 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-phenylpropanamide

Database IDs

• PubChem SID: 164280161
• PubChem CID: 51052236

CALCULATED PROPERTIES

• Acid pKa: 13.573802
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.5672126
• LogD (pH = 7.4): 4.572121
• Log P: 4.5721846
• Molar Refractivity: 140.2968 cm^3
• Polarizability: 52.478607 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds