N-[(3-ethoxyphenyl)methyl]-2-hydroxy-N-(prop-2-en-1-yl)pyridine-3-carboxamide

• ChemBase ID: 516410
• Molecular Formular: C18H20N2O3
• Molecular Mass: 312.363
• Monoisotopic Mass: 312.14739251
• SMILES: C(=O)(c1c(nccc1)O)N(Cc1cc(OCC)ccc1)CC=C
• Canonical SMILES: C=CCN(C(=O)c1cccnc1O)Cc1cccc(c1)OCC
• InChI: InChI=1S/C18H20N2O3/c1-3-11-20(18(22)16-9-6-10-19-17(16)21)13-14-7-5-8-15(12-14)23-4-2/h3,5-10,12H,1,4,11,13H2,2H3,(H,19,21)
• InChIKey: DALGZLPUKAJQMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-ethoxyphenyl)methyl]-2-hydroxy-N-(prop-2-en-1-yl)pyridine-3-carboxamide
• IUPAC Traditional name: N-[(3-ethoxyphenyl)methyl]-2-hydroxy-N-(prop-2-en-1-yl)pyridine-3-carboxamide
• Synonyms: N-allyl-N-(3-ethoxybenzyl)-2-hydroxynicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.0104685
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.649286
• LogD (pH = 7.4): 3.6482687
• Log P: 3.6493177
• Molar Refractivity: 90.0544 cm^3
• Polarizability: 33.947327 Å^3
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.29
• LOG S: -4.28
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 7