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

• ChemBase ID: 201328
• Molecular Formular: C24H22BrN3O7
• Molecular Mass: 544.35138
• Monoisotopic Mass: 543.06411206
• SMILES: N1(C(=O)C(=Cc2c(c3c(cc2CCN(C(=O)C)C)OCO3)OC)C(=O)NC1=O)c1ccc(cc1)Br
• Canonical SMILES: COc1c(C=C2C(=O)NC(=O)N(C2=O)c2ccc(cc2)Br)c(CCN(C(=O)C)C)cc2c1OCO2
• InChI: InChI=1S/C24H22BrN3O7/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)
• InChIKey: CHEQEKDFHVIFOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(6-{[1-(4-bromophenyl)-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-{[1-(4-bromophenyl)-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: 164257238
• PubChem CID: 3748648

CALCULATED PROPERTIES

• Acid pKa: 7.311534
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.3497295
• LogD (pH = 7.4): 2.014823
• Log P: 2.3563051
• Molar Refractivity: 128.2173 cm^3
• Polarizability: 49.07391 Å^3
• Polar Surface Area: 114.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Conformers & Z/E
• Classification: Derivatives & analogs of Natural Compounds