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-phenoxyacetamide

• ChemBase ID: 226790
• Molecular Formular: C29H28N2O6
• Molecular Mass: 500.54242
• Monoisotopic Mass: 500.19473663
• SMILES: C1(=Cc2c(c3c(cc2CCN1C)OCO3)OC)C(=O)c1cc(NC(=O)COc2ccccc2)c(cc1)C
• Canonical SMILES: COc1c2C=C(N(CCc2cc2c1OCO2)C)C(=O)c1ccc(c(c1)NC(=O)COc1ccccc1)C
• InChI: InChI=1S/C29H28N2O6/c1-18-9-10-20(13-23(18)30-26(32)16-35-21-7-5-4-6-8-21)27(33)24-15-22-19(11-12-31(24)2)14-25-29(28(22)34-3)37-17-36-25/h4-10,13-15H,11-12,16-17H2,1-3H3,(H,30,32)
• InChIKey: PAQQSBUJXLAXSQ-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-phenoxyacetamide
• 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-phenoxyacetamide

Database IDs

• PubChem SID: 164282700
• PubChem CID: 71753942

CALCULATED PROPERTIES

• Acid pKa: 12.503529
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 4.3188767
• LogD (pH = 7.4): 4.323538
• Log P: 4.3236012
• Molar Refractivity: 141.9772 cm^3
• Polarizability: 53.08869 Å^3
• Polar Surface Area: 86.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds