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

• ChemBase ID: 195063
• Molecular Formular: C26H27N3O8
• Molecular Mass: 509.50788
• Monoisotopic Mass: 509.17981484
• SMILES: N1(C(=O)C(=Cc2c(c3c(cc2CCN(C(=O)C)C)OCO3)OC)C(=O)NC1=O)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1N1C(=O)NC(=O)C(=Cc2c(CCN(C(=O)C)C)cc3c(c2OC)OCO3)C1=O
• InChI: InChI=1S/C26H27N3O8/c1-5-35-20-9-7-6-8-19(20)29-25(32)18(24(31)27-26(29)33)13-17-16(10-11-28(3)15(2)30)12-21-23(22(17)34-4)37-14-36-21/h6-9,12-13H,5,10-11,14H2,1-4H3,(H,27,31,33)
• InChIKey: XHTUELHEYDUVKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(6-{[1-(2-ethoxyphenyl)-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-(2-ethoxyphenyl)-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: 164250973
• PubChem CID: 3907776

CALCULATED PROPERTIES

• Acid pKa: 7.5531316
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 1.7829068
• LogD (pH = 7.4): 1.5589775
• Log P: 1.7866893
• Molar Refractivity: 131.8063 cm^3
• Polarizability: 50.56907 Å^3
• Polar Surface Area: 123.71 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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