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)acetamide

• ChemBase ID: 226451
• Molecular Formular: C23H24N2O5
• Molecular Mass: 408.44706
• Monoisotopic Mass: 408.16852188
• SMILES: C1(=Cc2c(c3c(cc2CCN1C)OCO3)OC)C(=O)c1cc(NC(=O)C)c(cc1)C
• Canonical SMILES: COc1c2C=C(N(CCc2cc2c1OCO2)C)C(=O)c1ccc(c(c1)NC(=O)C)C
• InChI: InChI=1S/C23H24N2O5/c1-13-5-6-16(9-18(13)24-14(2)26)21(27)19-11-17-15(7-8-25(19)3)10-20-23(22(17)28-4)30-12-29-20/h5-6,9-11H,7-8,12H2,1-4H3,(H,24,26)
• InChIKey: ZVBKGTCBPMCDRV-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)acetamide
• 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)acetamide

Database IDs

• PubChem SID: 164282361
• PubChem CID: 71753616

CALCULATED PROPERTIES

• Acid pKa: 14.140306
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.8019452
• LogD (pH = 7.4): 2.8066373
• Log P: 2.8066976
• Molar Refractivity: 116.0151 cm^3
• Polarizability: 42.82542 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds