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

• ChemBase ID: 199513
• Molecular Formular: C29H26ClN3O7
• Molecular Mass: 563.98564
• Monoisotopic Mass: 563.14592787
• SMILES: N1(C(=O)NC(=O)C(C1=O)Cc1c(c2c(cc1CCN(C(=O)c1ccccc1)C)OCO2)OC)c1ccc(cc1)Cl
• Canonical SMILES: COc1c(CC2C(=O)NC(=O)N(C2=O)c2ccc(cc2)Cl)c(CCN(C(=O)c2ccccc2)C)cc2c1OCO2
• InChI: InChI=1S/C29H26ClN3O7/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/h3-11,14,22H,12-13,15-16H2,1-2H3,(H,31,34,37)
• InChIKey: WPWHXARGGMHUIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255423
• PubChem CID: 3333307

CALCULATED PROPERTIES

• Acid pKa: 3.4645898
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.3435714
• LogD (pH = 7.4): 2.018735
• Log P: 4.112684
• Molar Refractivity: 145.1939 cm^3
• Polarizability: 55.770832 Å^3
• Polar Surface Area: 114.48 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: NMR in CDCl3 +MS
• Classification: Derivatives & analogs of Natural Compounds