7-chloro-N,2-dimethyl-N-[2-(methylsulfanyl)ethyl]quinoline-4-carboxamide

• ChemBase ID: 536925
• Molecular Formular: C15H17ClN2OS
• Molecular Mass: 308.82628
• Monoisotopic Mass: 308.07501185
• SMILES: c1(C(=O)N(CCSC)C)c2c(nc(c1)C)cc(cc2)Cl
• Canonical SMILES: CSCCN(C(=O)c1cc(C)nc2c1ccc(c2)Cl)C
• InChI: InChI=1S/C15H17ClN2OS/c1-10-8-13(15(19)18(2)6-7-20-3)12-5-4-11(16)9-14(12)17-10/h4-5,8-9H,6-7H2,1-3H3
• InChIKey: JKDUNEXUEMLEOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-N,2-dimethyl-N-[2-(methylsulfanyl)ethyl]quinoline-4-carboxamide
• IUPAC Traditional name: 7-chloro-N,2-dimethyl-N-[2-(methylsulfanyl)ethyl]quinoline-4-carboxamide
• Synonyms: 7-chloro-N,2-dimethyl-N-[2-(methylthio)ethyl]quinoline-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.956097
• LogD (pH = 7.4): 2.9566696
• Log P: 2.956677
• Molar Refractivity: 85.3733 cm^3
• Polarizability: 33.833275 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.61
• LOG S: -3.68
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 4