N-(2-{[(3-chlorophenyl)methyl]sulfanyl}ethyl)-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase ID: 553635
• Molecular Formular: C19H17ClN2O2S
• Molecular Mass: 372.86848
• Monoisotopic Mass: 372.06992647
• SMILES: c1(c2c([nH]c(=O)c1)cccc2)C(=O)NCCSCc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CSCCNC(=O)c1cc(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C19H17ClN2O2S/c20-14-5-3-4-13(10-14)12-25-9-8-21-19(24)16-11-18(23)22-17-7-2-1-6-15(16)17/h1-7,10-11H,8-9,12H2,(H,21,24)(H,22,23)
• InChIKey: RDVMNURKBSFWJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{[(3-chlorophenyl)methyl]sulfanyl}ethyl)-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC Traditional name: N-(2-{[(3-chlorophenyl)methyl]sulfanyl}ethyl)-2-oxo-1H-quinoline-4-carboxamide
• Synonyms: N-{2-[(3-chlorobenzyl)thio]ethyl}-2-oxo-1,2-dihydro-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.35168
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.5220716
• LogD (pH = 7.4): 3.5220716
• Log P: 3.522072
• Molar Refractivity: 104.5898 cm^3
• Polarizability: 39.23882 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.31
• LOG S: -4.75
• Polar Surface Area: 61.96 Å^2
• Rotatable Bonds: 6