N-{3-[(furan-2-ylmethyl)sulfanyl]propyl}-1,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 832260
• Molecular Formular: C16H20N2O3S
• Molecular Mass: 320.4066
• Monoisotopic Mass: 320.11946351
• SMILES: c1(c(=O)n(c(cc1)C)C)C(=O)NCCCSCc1occc1
• Canonical SMILES: O=C(c1ccc(n(c1=O)C)C)NCCCSCc1ccco1
• InChI: InChI=1S/C16H20N2O3S/c1-12-6-7-14(16(20)18(12)2)15(19)17-8-4-10-22-11-13-5-3-9-21-13/h3,5-7,9H,4,8,10-11H2,1-2H3,(H,17,19)
• InChIKey: RCYBRTUDFLCHTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[(furan-2-ylmethyl)sulfanyl]propyl}-1,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-{3-[(furan-2-ylmethyl)sulfanyl]propyl}-1,6-dimethyl-2-oxopyridine-3-carboxamide
• Synonyms: N-{3-[(2-furylmethyl)thio]propyl}-1,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.9292965
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9798577
• LogD (pH = 7.4): 0.97985786
• Log P: 0.97985786
• Molar Refractivity: 90.5983 cm^3
• Polarizability: 33.573914 Å^3
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.14
• LOG S: -2.51
• Polar Surface Area: 64.24 Å^2
• Rotatable Bonds: 7