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

• ChemBase ID: 698838
• Molecular Formular: C18H20N2O2
• Molecular Mass: 296.3636
• Monoisotopic Mass: 296.15247789
• SMILES: c1(C(=O)N[C@@H]2c3c(CCC2)cccc3)cc(=O)[nH]c(c1)CC
• Canonical SMILES: CCc1cc(cc(=O)[nH]1)C(=O)N[C@H]1CCCc2c1cccc2
• InChI: InChI=1S/C18H20N2O2/c1-2-14-10-13(11-17(21)19-14)18(22)20-16-9-5-7-12-6-3-4-8-15(12)16/h3-4,6,8,10-11,16H,2,5,7,9H2,1H3,(H,19,21)(H,20,22)/t16-/m0/s1
• InChIKey: KJPTUSCFLPPDQX-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethyl-2-oxo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2-dihydropyridine-4-carboxamide
• IUPAC Traditional name: 2-ethyl-6-oxo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-1H-pyridine-4-carboxamide
• Synonyms: 6-ethyl-2-oxo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2-dihydropyridine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.938028
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.3065083
• LogD (pH = 7.4): 2.3063989
• Log P: 2.3065104
• Molar Refractivity: 87.9009 cm^3
• Polarizability: 32.8211 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.16
• LOG S: -3.21
• Polar Surface Area: 61.96 Å^2
• Rotatable Bonds: 3