(2S)-2-{[(8-chloro-4-hydroxyquinolin-2-yl)methyl]amino}-2-phenylacetamide

• ChemBase ID: 660785
• Molecular Formular: C18H16ClN3O2
• Molecular Mass: 341.79154
• Monoisotopic Mass: 341.09310445
• SMILES: c12c(c(cc(n1)CN[C@H](C(=O)N)c1ccccc1)O)cccc2Cl
• Canonical SMILES: NC(=O)[C@H](c1ccccc1)NCc1cc(O)c2c(n1)c(Cl)ccc2
• InChI: InChI=1S/C18H16ClN3O2/c19-14-8-4-7-13-15(23)9-12(22-17(13)14)10-21-16(18(20)24)11-5-2-1-3-6-11/h1-9,16,21H,10H2,(H2,20,24)(H,22,23)/t16-/m0/s1
• InChIKey: ORBNFDCNKCIVEP-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(8-chloro-4-hydroxyquinolin-2-yl)methyl]amino}-2-phenylacetamide
• IUPAC Traditional name: (2S)-2-{[(8-chloro-4-hydroxyquinolin-2-yl)methyl]amino}-2-phenylacetamide
• Synonyms: (2S)-2-{[(8-chloro-4-hydroxyquinolin-2-yl)methyl]amino}-2-phenylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.903375
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.8762097
• LogD (pH = 7.4): 2.6473446
• Log P: 2.6786706
• Molar Refractivity: 91.7555 cm^3
• Polarizability: 37.279575 Å^3
• Polar Surface Area: 88.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.98
• LOG S: -4.24
• Polar Surface Area: 88.24 Å^2
• Rotatable Bonds: 5