2-oxo-N-[2-(propylsulfanyl)ethyl]-1,2-dihydroquinoline-4-carboxamide

• ChemBase ID: 691643
• Molecular Formular: C15H18N2O2S
• Molecular Mass: 290.38062
• Monoisotopic Mass: 290.10889883
• SMILES: c1(c2c([nH]c(=O)c1)cccc2)C(=O)NCCSCCC
• Canonical SMILES: CCCSCCNC(=O)c1cc(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C15H18N2O2S/c1-2-8-20-9-7-16-15(19)12-10-14(18)17-13-6-4-3-5-11(12)13/h3-6,10H,2,7-9H2,1H3,(H,16,19)(H,17,18)
• InChIKey: ANVVOGYBMWATFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-N-[2-(propylsulfanyl)ethyl]-1,2-dihydroquinoline-4-carboxamide
• IUPAC Traditional name: 2-oxo-N-[2-(propylsulfanyl)ethyl]-1H-quinoline-4-carboxamide
• Synonyms: 2-oxo-N-[2-(propylthio)ethyl]-1,2-dihydro-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.373554
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.0728843
• LogD (pH = 7.4): 2.072884
• Log P: 2.0728846
• Molar Refractivity: 84.445 cm^3
• Polarizability: 31.46283 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: 2.0
• LOG S: -3.03
• Polar Surface Area: 61.96 Å^2
• Rotatable Bonds: 6