2-(2-methylphenoxy)-N-{2,2,2-trichloro-1-[(9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl}acetamide

• ChemBase ID: 193336
• Molecular Formular: C22H24Cl3N3O3
• Molecular Mass: 484.80326
• Monoisotopic Mass: 483.08832468
• SMILES: n12c(C3CN(C(C(Cl)(Cl)Cl)NC(=O)COc4c(C)cccc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(NC(C(Cl)(Cl)Cl)N1C[C@H]2CC(C1)c1n(C2)c(=O)ccc1)COc1ccccc1C
• InChI: InChI=1S/C22H24Cl3N3O3/c1-14-5-2-3-7-18(14)31-13-19(29)26-21(22(23,24)25)27-10-15-9-16(12-27)17-6-4-8-20(30)28(17)11-15/h2-8,15-16,21H,9-13H2,1H3,(H,26,29)
• InChIKey: ZIKQGYNALNCREM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methylphenoxy)-N-{2,2,2-trichloro-1-[(9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]ethyl}acetamide
• IUPAC Traditional name: 2-(2-methylphenoxy)-N-{2,2,2-trichloro-1-[(9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]ethyl}acetamide

Database IDs

• PubChem SID: 164249246
• PubChem CID: 16398063

CALCULATED PROPERTIES

• Acid pKa: 9.435772
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0560837
• LogD (pH = 7.4): 3.0528872
• Log P: 3.0564163
• Molar Refractivity: 125.312 cm^3
• Polarizability: 47.26935 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds