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

• ChemBase ID: 190308
• Molecular Formular: C31H29N3O8
• Molecular Mass: 571.57726
• Monoisotopic Mass: 571.1954649
• SMILES: N1(C(=O)/C(=C\c2c(c3c(cc2CCN(C(=O)c2ccccc2)C)OCO3)OC)/C(=O)NC1=O)c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)N1C(=O)NC(=O)/C(=C/c2c(CCN(C(=O)c3ccccc3)C)cc3c(c2OC)OCO3)/C1=O
• InChI: InChI=1S/C31H29N3O8/c1-4-40-22-12-10-21(11-13-22)34-30(37)24(28(35)32-31(34)38)17-23-20(16-25-27(26(23)39-3)42-18-41-25)14-15-33(2)29(36)19-8-6-5-7-9-19/h5-13,16-17H,4,14-15,18H2,1-3H3,(H,32,35,38)/b24-17-
• InChIKey: ZYTFOSBCARTDRS-ULJHMMPZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246218
• PubChem CID: 16397489

CALCULATED PROPERTIES

• Acid pKa: 7.561799
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 3.6371555
• LogD (pH = 7.4): 3.4166403
• Log P: 3.6408637
• Molar Refractivity: 152.4768 cm^3
• Polarizability: 58.056908 Å^3
• Polar Surface Area: 123.71 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: 2 Isomers (1:1)
• Classification: Derivatives & analogs of Natural Compounds