1-ethyl-2-oxo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2-dihydropyridine-4-carboxamide

• ChemBase ID: 825301
• Molecular Formular: C18H20N2O2
• Molecular Mass: 296.3636
• Monoisotopic Mass: 296.15247789
• SMILES: c1(=O)cc(C(=O)N[C@@H]2c3c(CCC2)cccc3)ccn1CC
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)N[C@H]1CCCc2c1cccc2
• InChI: InChI=1S/C18H20N2O2/c1-2-20-11-10-14(12-17(20)21)18(22)19-16-9-5-7-13-6-3-4-8-15(13)16/h3-4,6,8,10-12,16H,2,5,7,9H2,1H3,(H,19,22)/t16-/m0/s1
• InChIKey: FEQFNSYHJHVPFM-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-2-oxo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2-dihydropyridine-4-carboxamide
• IUPAC Traditional name: 1-ethyl-2-oxo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyridine-4-carboxamide
• Synonyms: 1-ethyl-2-oxo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2-dihydropyridine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.395936
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1623988
• LogD (pH = 7.4): 2.1623993
• Log P: 2.1623993
• Molar Refractivity: 87.2031 cm^3
• Polarizability: 32.8211 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.92
• LOG S: -3.0
• Polar Surface Area: 51.1 Å^2
• Rotatable Bonds: 3