N-(2-{[(3-chlorophenyl)methyl]sulfanyl}ethyl)-1-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 570413
• Molecular Formular: C16H17ClN2O2S
• Molecular Mass: 336.83638
• Monoisotopic Mass: 336.06992647
• SMILES: c1(c(=O)n(ccc1)C)C(=O)NCCSCc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CSCCNC(=O)c1cccn(c1=O)C
• InChI: InChI=1S/C16H17ClN2O2S/c1-19-8-3-6-14(16(19)21)15(20)18-7-9-22-11-12-4-2-5-13(17)10-12/h2-6,8,10H,7,9,11H2,1H3,(H,18,20)
• InChIKey: XFUZOWQLDRABDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{[(3-chlorophenyl)methyl]sulfanyl}ethyl)-1-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-(2-{[(3-chlorophenyl)methyl]sulfanyl}ethyl)-1-methyl-2-oxopyridine-3-carboxamide
• Synonyms: N-{2-[(3-chlorobenzyl)thio]ethyl}-1-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.534782
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2616234
• LogD (pH = 7.4): 2.2616234
• Log P: 2.2616234
• Molar Refractivity: 92.3277 cm^3
• Polarizability: 34.885635 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.82
• LOG S: -3.21
• Polar Surface Area: 51.1 Å^2
• Rotatable Bonds: 6