8-chloro-2-({[2-(5-methylthiophen-2-yl)ethyl]amino}methyl)quinolin-4-ol

• ChemBase ID: 382338
• Molecular Formular: C17H17ClN2OS
• Molecular Mass: 332.84768
• Monoisotopic Mass: 332.07501185
• SMILES: c12c(c(cc(n1)CNCCc1sc(cc1)C)O)cccc2Cl
• Canonical SMILES: Cc1ccc(s1)CCNCc1cc(O)c2c(n1)c(Cl)ccc2
• InChI: InChI=1S/C17H17ClN2OS/c1-11-5-6-13(22-11)7-8-19-10-12-9-16(21)14-3-2-4-15(18)17(14)20-12/h2-6,9,19H,7-8,10H2,1H3,(H,20,21)
• InChIKey: HHGXGLDPMITHOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-2-({[2-(5-methylthiophen-2-yl)ethyl]amino}methyl)quinolin-4-ol
• IUPAC Traditional name: 8-chloro-2-({[2-(5-methylthiophen-2-yl)ethyl]amino}methyl)quinolin-4-ol
• Synonyms: 8-chloro-2-({[2-(5-methyl-2-thienyl)ethyl]amino}methyl)quinolin-4-ol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 2
• Log P: 4.29
• LOG S: -4.28

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 9.921372
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8989139
• LogD (pH = 7.4): 3.5940857
• Log P: 4.4922233
• Molar Refractivity: 90.915 cm^3
• Polarizability: 36.404705 Å^3
• Polar Surface Area: 45.15 Å^2