N-[(3-ethoxyphenyl)methyl]-6-oxo-N-(prop-2-en-1-yl)-1,6-dihydropyridine-3-carboxamide

• ChemBase ID: 682530
• Molecular Formular: C18H20N2O3
• Molecular Mass: 312.363
• Monoisotopic Mass: 312.14739251
• SMILES: c1(C(=O)N(Cc2cc(OCC)ccc2)CC=C)c[nH]c(=O)cc1
• Canonical SMILES: C=CCN(C(=O)c1ccc(=O)[nH]c1)Cc1cccc(c1)OCC
• InChI: InChI=1S/C18H20N2O3/c1-3-10-20(18(22)15-8-9-17(21)19-12-15)13-14-6-5-7-16(11-14)23-4-2/h3,5-9,11-12H,1,4,10,13H2,2H3,(H,19,21)
• InChIKey: NFLANSCYKVEBCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.58699
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7471809
• LogD (pH = 7.4): 1.7469349
• Log P: 1.7471849
• Molar Refractivity: 90.6472 cm^3
• Polarizability: 34.06254 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.79
• LOG S: -3.01
• Polar Surface Area: 62.4 Å^2
• Rotatable Bonds: 7