3-chloro-4-hydroxy-N-[(1-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)methyl]benzamide

• ChemBase ID: 544079
• Molecular Formular: C18H17ClN2O3
• Molecular Mass: 344.79218
• Monoisotopic Mass: 344.09277009
• SMILES: N1(C(=O)CC(c2c1cccc2)CNC(=O)c1cc(c(cc1)O)Cl)C
• Canonical SMILES: O=C1CC(CNC(=O)c2ccc(c(c2)Cl)O)c2c(N1C)cccc2
• InChI: InChI=1S/C18H17ClN2O3/c1-21-15-5-3-2-4-13(15)12(9-17(21)23)10-20-18(24)11-6-7-16(22)14(19)8-11/h2-8,12,22H,9-10H2,1H3,(H,20,24)
• InChIKey: MSLNTCVDVJIVIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-hydroxy-N-[(1-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)methyl]benzamide
• IUPAC Traditional name: 3-chloro-4-hydroxy-N-[(1-methyl-2-oxo-3,4-dihydroquinolin-4-yl)methyl]benzamide
• Synonyms: 3-chloro-4-hydroxy-N-[(1-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.9710507
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1612706
• LogD (pH = 7.4): 1.6178638
• Log P: 2.1755977
• Molar Refractivity: 92.2596 cm^3
• Polarizability: 34.94843 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.72
• LOG S: -3.46
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 3