2-oxo-N-[1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-yl]-1,2-dihydroquinoline-4-carboxamide

• ChemBase ID: 674148
• Molecular Formular: C22H23N3O2
• Molecular Mass: 361.43692
• Monoisotopic Mass: 361.17902699
• SMILES: c1(C(=O)NC(CN2Cc3c(CC2)cccc3)C)c2c([nH]c(=O)c1)cccc2
• Canonical SMILES: CC(NC(=O)c1cc(=O)[nH]c2c1cccc2)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H23N3O2/c1-15(13-25-11-10-16-6-2-3-7-17(16)14-25)23-22(27)19-12-21(26)24-20-9-5-4-8-18(19)20/h2-9,12,15H,10-11,13-14H2,1H3,(H,23,27)(H,24,26)
• InChIKey: MAKIGXDJQKJPBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-N-[1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-yl]-1,2-dihydroquinoline-4-carboxamide
• IUPAC Traditional name: N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]-2-oxo-1H-quinoline-4-carboxamide
• Synonyms: N-[2-(3,4-dihydro-2(1H)-isoquinolinyl)-1-methylethyl]-2-oxo-1,2-dihydro-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.372966
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.24436453
• LogD (pH = 7.4): 2.0076997
• Log P: 2.704544
• Molar Refractivity: 108.3574 cm^3
• Polarizability: 40.558224 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.64
• LOG S: -4.09
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 4