N-(2H-1,3-benzodioxol-5-ylmethyl)-5-(1,2-dithiolan-3-yl)pentanamide

• ChemBase ID: 226915
• Molecular Formular: C16H21NO3S2
• Molecular Mass: 339.47284
• Monoisotopic Mass: 339.09628554
• SMILES: c12c(OCO1)ccc(c2)CNC(=O)CCCCC1SSCC1
• Canonical SMILES: O=C(NCc1ccc2c(c1)OCO2)CCCCC1SSCC1
• InChI: InChI=1S/C16H21NO3S2/c18-16(4-2-1-3-13-7-8-21-22-13)17-10-12-5-6-14-15(9-12)20-11-19-14/h5-6,9,13H,1-4,7-8,10-11H2,(H,17,18)
• InChIKey: VNUQWUUALQODGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-5-(1,2-dithiolan-3-yl)pentanamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)-5-(1,2-dithiolan-3-yl)pentanamide

Database IDs

• PubChem SID: 164282825
• PubChem CID: 51218624

CALCULATED PROPERTIES

• Acid pKa: 15.16565
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8782191
• LogD (pH = 7.4): 2.8782194
• Log P: 2.8782194
• Molar Refractivity: 91.4698 cm^3
• Polarizability: 36.01651 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds