N-(2,4-dimethoxyphenyl)-5-(1,2-dithiolan-3-yl)pentanamide

• ChemBase ID: 225981
• Molecular Formular: C16H23NO3S2
• Molecular Mass: 341.48872
• Monoisotopic Mass: 341.1119356
• SMILES: N(c1c(cc(cc1)OC)OC)C(=O)CCCCC1SSCC1
• Canonical SMILES: COc1cc(OC)ccc1NC(=O)CCCCC1SSCC1
• InChI: InChI=1S/C16H23NO3S2/c1-19-12-7-8-14(15(11-12)20-2)17-16(18)6-4-3-5-13-9-10-21-22-13/h7-8,11,13H,3-6,9-10H2,1-2H3,(H,17,18)
• InChIKey: DHHVWOXDMSYKBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,4-dimethoxyphenyl)-5-(1,2-dithiolan-3-yl)pentanamide
• IUPAC Traditional name: N-(2,4-dimethoxyphenyl)-5-(1,2-dithiolan-3-yl)pentanamide

Database IDs

• PubChem SID: 164281891
• PubChem CID: 24639450

CALCULATED PROPERTIES

• Acid pKa: 12.809727
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2327387
• LogD (pH = 7.4): 3.232737
• Log P: 3.2327387
• Molar Refractivity: 95.5751 cm^3
• Polarizability: 36.734962 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds