4,6-dimethyl-2-oxo-N-[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 443276
• Molecular Formular: C20H25N3O2
• Molecular Mass: 339.4314
• Monoisotopic Mass: 339.19467706
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)NCCCN1c2c(CCC1)cccc2
• Canonical SMILES: O=C(c1c(C)cc([nH]c1=O)C)NCCCN1CCCc2c1cccc2
• InChI: InChI=1S/C20H25N3O2/c1-14-13-15(2)22-20(25)18(14)19(24)21-10-6-12-23-11-5-8-16-7-3-4-9-17(16)23/h3-4,7,9,13H,5-6,8,10-12H2,1-2H3,(H,21,24)(H,22,25)
• InChIKey: NLOVUOVYIHXOEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dimethyl-2-oxo-N-[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• Synonyms: N-[3-(3,4-dihydro-1(2H)-quinolinyl)propyl]-4,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.034939
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6291511
• LogD (pH = 7.4): 1.9151669
• Log P: 1.920454
• Molar Refractivity: 102.2332 cm^3
• Polarizability: 37.648262 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.23
• LOG S: -3.58
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 5