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

• ChemBase ID: 190236
• Molecular Formular: C29H24ClN3O7
• Molecular Mass: 561.96976
• Monoisotopic Mass: 561.1302778
• SMILES: N1(C(=O)/C(=C\c2c(c3c(cc2CCN(C(=O)c2ccccc2)C)OCO3)OC)/C(=O)NC1=O)c1ccc(cc1)Cl
• Canonical SMILES: COc1c(/C=C\2/C(=O)NC(=O)N(C2=O)c2ccc(cc2)Cl)c(CCN(C(=O)c2ccccc2)C)cc2c1OCO2
• InChI: InChI=1S/C29H24ClN3O7/c1-32(27(35)17-6-4-3-5-7-17)13-12-18-14-23-25(40-16-39-23)24(38-2)21(18)15-22-26(34)31-29(37)33(28(22)36)20-10-8-19(30)9-11-20/h3-11,14-15H,12-13,16H2,1-2H3,(H,31,34,37)/b22-15-
• InChIKey: OQKQYKQKHAJTHR-JCMHNJIXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(6-{[(5Z)-1-(4-chlorophenyl)-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-chlorophenyl)-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: 164246146
• PubChem CID: 16397468

CALCULATED PROPERTIES

• Acid pKa: 7.3115606
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 4.0391965
• LogD (pH = 7.4): 3.7043037
• Log P: 4.0457716
• Molar Refractivity: 146.0698 cm^3
• Polarizability: 55.593166 Å^3
• Polar Surface Area: 114.48 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Z/E (1:1) & Rotamers
• Classification: Derivatives & analogs of Natural Compounds