8-chloro-2-({[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]amino}methyl)quinolin-4-ol

• ChemBase ID: 389271
• Molecular Formular: C15H15ClN4OS
• Molecular Mass: 334.8238
• Monoisotopic Mass: 334.0655098
• SMILES: n1nc(sc1CCNCc1nc2c(c(c1)O)cccc2Cl)C
• Canonical SMILES: Cc1nnc(s1)CCNCc1cc(O)c2c(n1)c(Cl)ccc2
• InChI: InChI=1S/C15H15ClN4OS/c1-9-19-20-14(22-9)5-6-17-8-10-7-13(21)11-3-2-4-12(16)15(11)18-10/h2-4,7,17H,5-6,8H2,1H3,(H,18,21)
• InChIKey: LEFUCMGLJSBMSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-2-({[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]amino}methyl)quinolin-4-ol
• IUPAC Traditional name: 8-chloro-2-({[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]amino}methyl)quinolin-4-ol
• Synonyms: 8-chloro-2-({[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]amino}methyl)quinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.97724
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.22171023
• LogD (pH = 7.4): 1.463458
• Log P: 2.0039637
• Molar Refractivity: 87.9017 cm^3
• Polarizability: 34.674496 Å^3
• Polar Surface Area: 70.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.31
• LOG S: -2.61
• Polar Surface Area: 70.93 Å^2
• Rotatable Bonds: 5