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

• ChemBase ID: 199633
• Molecular Formular: C23H21N3O7
• Molecular Mass: 451.42874
• Monoisotopic Mass: 451.13795003
• SMILES: C1(=Cc2c(c3c(cc2CCN(C(=O)c2ccccc2)C)OCO3)OC)C(=O)NC(=O)NC1=O
• Canonical SMILES: COc1c(C=C2C(=O)NC(=O)NC2=O)c(CCN(C(=O)c2ccccc2)C)cc2c1OCO2
• InChI: InChI=1S/C23H21N3O7/c1-26(22(29)13-6-4-3-5-7-13)9-8-14-10-17-19(33-12-32-17)18(31-2)15(14)11-16-20(27)24-23(30)25-21(16)28/h3-7,10-11H,8-9,12H2,1-2H3,(H2,24,25,27,28,30)
• InChIKey: PVSWCIQNCLYJJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255543
• PubChem CID: 1769639

CALCULATED PROPERTIES

• Acid pKa: 7.8301005
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.5580891
• LogD (pH = 7.4): 1.4247301
• Log P: 1.5600924
• Molar Refractivity: 116.5907 cm^3
• Polarizability: 44.171696 Å^3
• Polar Surface Area: 123.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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