5-(2-benzylmorpholine-4-carbonyl)-6-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile

• ChemBase ID: 609773
• Molecular Formular: C19H19N3O3
• Molecular Mass: 337.37246
• Monoisotopic Mass: 337.14264148
• SMILES: c1(C(=O)N2CC(OCC2)Cc2ccccc2)cc(c(=O)[nH]c1C)C#N
• Canonical SMILES: N#Cc1cc(c([nH]c1=O)C)C(=O)N1CCOC(C1)Cc1ccccc1
• InChI: InChI=1S/C19H19N3O3/c1-13-17(10-15(11-20)18(23)21-13)19(24)22-7-8-25-16(12-22)9-14-5-3-2-4-6-14/h2-6,10,16H,7-9,12H2,1H3,(H,21,23)
• InChIKey: TXDDAKQVUXYOCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-benzylmorpholine-4-carbonyl)-6-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile
• IUPAC Traditional name: 5-(2-benzylmorpholine-4-carbonyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
• Synonyms: 5-[(2-benzyl-4-morpholinyl)carbonyl]-6-methyl-2-oxo-1,2-dihydro-3-pyridinecarbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.875168
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.94480455
• LogD (pH = 7.4): 0.4627896
• Log P: 0.96065754
• Molar Refractivity: 94.6451 cm^3
• Polarizability: 35.293472 Å^3
• Polar Surface Area: 82.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.39
• LOG S: -2.26
• Polar Surface Area: 86.19 Å^2
• Rotatable Bonds: 3