6-methyl-2-oxo-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-(prop-2-en-1-yl)-1,2-dihydropyridine-4-carboxamide

• ChemBase ID: 843707
• Molecular Formular: C19H18N4O3
• Molecular Mass: 350.37122
• Monoisotopic Mass: 350.13789046
• SMILES: n1c(noc1CN(C(=O)c1cc(=O)[nH]c(c1)C)CC=C)c1ccccc1
• Canonical SMILES: C=CCN(C(=O)c1cc(C)[nH]c(=O)c1)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C19H18N4O3/c1-3-9-23(19(25)15-10-13(2)20-16(24)11-15)12-17-21-18(22-26-17)14-7-5-4-6-8-14/h3-8,10-11H,1,9,12H2,2H3,(H,20,24)
• InChIKey: VVSHAGHGXDIWPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2-oxo-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-(prop-2-en-1-yl)-1,2-dihydropyridine-4-carboxamide
• IUPAC Traditional name: 2-methyl-6-oxo-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-(prop-2-en-1-yl)-1H-pyridine-4-carboxamide
• Synonyms: N-allyl-6-methyl-2-oxo-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,2-dihydropyridine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.966871
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2590811
• LogD (pH = 7.4): 2.258976
• Log P: 2.2590837
• Molar Refractivity: 110.6087 cm^3
• Polarizability: 36.940952 Å^3
• Polar Surface Area: 88.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.3
• LOG S: -2.86
• Polar Surface Area: 92.09 Å^2
• Rotatable Bonds: 6