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

• ChemBase ID: 190424
• Molecular Formular: C24H23N3O7
• Molecular Mass: 465.45532
• Monoisotopic Mass: 465.15360009
• SMILES: N1(C(=O)C(=Cc2c(c3c(cc2CCN(C(=O)C)C)OCO3)OC)C(=O)NC1=O)c1ccccc1
• Canonical SMILES: COc1c(C=C2C(=O)NC(=O)N(C2=O)c2ccccc2)c(CCN(C(=O)C)C)cc2c1OCO2
• InChI: InChI=1S/C24H23N3O7/c1-14(28)26(2)10-9-15-11-19-21(34-13-33-19)20(32-3)17(15)12-18-22(29)25-24(31)27(23(18)30)16-7-5-4-6-8-16/h4-8,11-12H,9-10,13H2,1-3H3,(H,25,29,31)
• InChIKey: CTNCPPCSUYJRJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246334
• PubChem CID: 3640377

CALCULATED PROPERTIES

• Acid pKa: 7.5615573
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.5838424
• LogD (pH = 7.4): 1.3632324
• Log P: 1.5875525
• Molar Refractivity: 120.5945 cm^3
• Polarizability: 46.19164 Å^3
• Polar Surface Area: 114.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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