2,7,8-trimethyl-N-[(3S)-2-oxo-1,2,3,4-tetrahydroquinolin-3-yl]quinoline-4-carboxamide

• ChemBase ID: 781096
• Molecular Formular: C22H21N3O2
• Molecular Mass: 359.42104
• Monoisotopic Mass: 359.16337693
• SMILES: c12c(c(C(=O)N[C@@H]3C(=O)Nc4c(C3)cccc4)cc(n1)C)ccc(c2C)C
• Canonical SMILES: O=C1Nc2ccccc2C[C@@H]1NC(=O)c1cc(C)nc2c1ccc(c2C)C
• InChI: InChI=1S/C22H21N3O2/c1-12-8-9-16-17(10-13(2)23-20(16)14(12)3)21(26)25-19-11-15-6-4-5-7-18(15)24-22(19)27/h4-10,19H,11H2,1-3H3,(H,24,27)(H,25,26)/t19-/m0/s1
• InChIKey: HROPRTSVORYRHG-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,7,8-trimethyl-N-[(3S)-2-oxo-1,2,3,4-tetrahydroquinolin-3-yl]quinoline-4-carboxamide
• IUPAC Traditional name: 2,7,8-trimethyl-N-[(3S)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]quinoline-4-carboxamide
• Synonyms: 2,7,8-trimethyl-N-[(3S)-2-oxo-1,2,3,4-tetrahydro-3-quinolinyl]-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.030208
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.5178883
• LogD (pH = 7.4): 3.5274355
• Log P: 3.5275598
• Molar Refractivity: 106.0451 cm^3
• Polarizability: 40.663837 Å^3
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.18
• LOG S: -4.54
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 2