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

• ChemBase ID: 182265
• Molecular Formular: C24H28N2O6
• Molecular Mass: 440.48892
• Monoisotopic Mass: 440.19473663
• SMILES: O1C(C(NC(=O)CCC(=O)NC(C2Oc3c(OC2)cccc3)C)C)COc2c1cccc2
• Canonical SMILES: O=C(NC(C1COc2c(O1)cccc2)C)CCC(=O)NC(C1COc2c(O1)cccc2)C
• InChI: InChI=1S/C24H28N2O6/c1-15(21-13-29-17-7-3-5-9-19(17)31-21)25-23(27)11-12-24(28)26-16(2)22-14-30-18-8-4-6-10-20(18)32-22/h3-10,15-16,21-22H,11-14H2,1-2H3,(H,25,27)(H,26,28)
• InChIKey: DZOGSZUWOBXAJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164238175
• PubChem CID: 650120

CALCULATED PROPERTIES

• Acid pKa: 14.625704
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.0173745
• LogD (pH = 7.4): 2.017375
• Log P: 2.017375
• Molar Refractivity: 115.2456 cm^3
• Polarizability: 45.725346 Å^3
• Polar Surface Area: 95.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds