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)acetamide

• ChemBase ID: 224228
• Molecular Formular: C22H22N2O5
• Molecular Mass: 394.42048
• Monoisotopic Mass: 394.15287181
• SMILES: C1(=Cc2c(c3c(cc2CCN1C)OCO3)OC)C(=O)c1ccc(NC(=O)C)cc1
• Canonical SMILES: COc1c2C=C(N(CCc2cc2c1OCO2)C)C(=O)c1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C22H22N2O5/c1-13(25)23-16-6-4-14(5-7-16)20(26)18-11-17-15(8-9-24(18)2)10-19-22(21(17)27-3)29-12-28-19/h4-7,10-11H,8-9,12H2,1-3H3,(H,23,25)
• InChIKey: IBUMGZUMPNGRAT-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)acetamide
• 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)acetamide

Database IDs

• PubChem SID: 164280138
• PubChem CID: 51052212

CALCULATED PROPERTIES

• Acid pKa: 13.742195
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.2883008
• LogD (pH = 7.4): 2.293213
• Log P: 2.293276
• Molar Refractivity: 110.9739 cm^3
• Polarizability: 41.063377 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