6-ethyl-N-{3-[(furan-2-ylmethyl)sulfanyl]propyl}-2-oxo-1,2-dihydropyridine-4-carboxamide

• ChemBase ID: 718007
• Molecular Formular: C16H20N2O3S
• Molecular Mass: 320.4066
• Monoisotopic Mass: 320.11946351
• SMILES: c1(cc(=O)[nH]c(c1)CC)C(=O)NCCCSCc1occc1
• Canonical SMILES: CCc1cc(cc(=O)[nH]1)C(=O)NCCCSCc1ccco1
• InChI: InChI=1S/C16H20N2O3S/c1-2-13-9-12(10-15(19)18-13)16(20)17-6-4-8-22-11-14-5-3-7-21-14/h3,5,7,9-10H,2,4,6,8,11H2,1H3,(H,17,20)(H,18,19)
• InChIKey: KFDFZQYHEKLELO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethyl-N-{3-[(furan-2-ylmethyl)sulfanyl]propyl}-2-oxo-1,2-dihydropyridine-4-carboxamide
• IUPAC Traditional name: 2-ethyl-N-{3-[(furan-2-ylmethyl)sulfanyl]propyl}-6-oxo-1H-pyridine-4-carboxamide
• Synonyms: 6-ethyl-N-{3-[(2-furylmethyl)thio]propyl}-2-oxo-1,2-dihydropyridine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.938033
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.1265129
• LogD (pH = 7.4): 1.1264036
• Log P: 1.126515
• Molar Refractivity: 90.1505 cm^3
• Polarizability: 33.573914 Å^3
• Polar Surface Area: 71.34 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.32
• LOG S: -2.66
• Polar Surface Area: 75.1 Å^2
• Rotatable Bonds: 8