N-[2-(6-{[(5Z)-1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}-7-methoxy-2H-1,3-benzodioxol-5-yl)ethyl]-N-methylacetamide

• ChemBase ID: 199217
• Molecular Formular: C24H22ClN3O7
• Molecular Mass: 499.90038
• Monoisotopic Mass: 499.11462774
• SMILES: N1(C(=O)/C(=C\c2c(c3c(cc2CCN(C(=O)C)C)OCO3)OC)/C(=O)NC1=O)c1ccc(cc1)Cl
• Canonical SMILES: COc1c(/C=C\2/C(=O)NC(=O)N(C2=O)c2ccc(cc2)Cl)c(CCN(C(=O)C)C)cc2c1OCO2
• InChI: InChI=1S/C24H22ClN3O7/c1-13(29)27(2)9-8-14-10-19-21(35-12-34-19)20(33-3)17(14)11-18-22(30)26-24(32)28(23(18)31)16-6-4-15(25)5-7-16/h4-7,10-11H,8-9,12H2,1-3H3,(H,26,30,32)/b18-11-
• InChIKey: KWKLPZPCYRRQRK-WQRHYEAKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(6-{[(5Z)-1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}-7-methoxy-2H-1,3-benzodioxol-5-yl)ethyl]-N-methylacetamide
• IUPAC Traditional name: N-[2-(6-{[(5Z)-1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}-7-methoxy-2H-1,3-benzodioxol-5-yl)ethyl]-N-methylacetamide

Database IDs

• PubChem SID: 164255127
• PubChem CID: 1754678

CALCULATED PROPERTIES

• Acid pKa: 7.3115606
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.185022
• LogD (pH = 7.4): 1.8501294
• Log P: 2.1915972
• Molar Refractivity: 125.3993 cm^3
• Polarizability: 48.115635 Å^3
• Polar Surface Area: 114.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers & Rotamers
• Classification: Derivatives & analogs of Natural Compounds