N,N'-bis[1-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]octanediamide

• ChemBase ID: 181500
• Molecular Formular: C28H36N2O6
• Molecular Mass: 496.59524
• Monoisotopic Mass: 496.25733688
• SMILES: O1C(C(NC(=O)CCCCCCC(=O)NC(C2Oc3c(OC2)cccc3)C)C)COc2c1cccc2
• Canonical SMILES: O=C(NC(C1COc2c(O1)cccc2)C)CCCCCCC(=O)NC(C1COc2c(O1)cccc2)C
• InChI: InChI=1S/C28H36N2O6/c1-19(25-17-33-21-11-7-9-13-23(21)35-25)29-27(31)15-5-3-4-6-16-28(32)30-20(2)26-18-34-22-12-8-10-14-24(22)36-26/h7-14,19-20,25-26H,3-6,15-18H2,1-2H3,(H,29,31)(H,30,32)
• InChIKey: JVKYCWVBOGIFCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N'-bis[1-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]octanediamide
• IUPAC Traditional name: N,N'-bis[1-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]octanediamide

Database IDs

• PubChem SID: 164237410
• PubChem CID: 3119443

CALCULATED PROPERTIES

• Acid pKa: 14.982578
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.7956457
• LogD (pH = 7.4): 3.7956495
• Log P: 3.7956495
• Molar Refractivity: 133.6496 cm^3
• Polarizability: 53.071896 Å^3
• Polar Surface Area: 95.12 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds