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

• ChemBase ID: 437598
• Molecular Formular: C18H19ClN2O3
• Molecular Mass: 346.80806
• Monoisotopic Mass: 346.10842016
• SMILES: c1(C(=O)N(Cc2c(OCC)cccc2)CC=C)c(=O)[nH]cc(c1)Cl
• Canonical SMILES: C=CCN(C(=O)c1cc(Cl)c[nH]c1=O)Cc1ccccc1OCC
• InChI: InChI=1S/C18H19ClN2O3/c1-3-9-21(12-13-7-5-6-8-16(13)24-4-2)18(23)15-10-14(19)11-20-17(15)22/h3,5-8,10-11H,1,4,9,12H2,2H3,(H,20,22)
• InChIKey: LSFHBHZCPGFBEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-N-[(2-ethoxyphenyl)methyl]-2-oxo-N-(prop-2-en-1-yl)-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 5-chloro-N-[(2-ethoxyphenyl)methyl]-2-oxo-N-(prop-2-en-1-yl)-1H-pyridine-3-carboxamide
• Synonyms: N-allyl-5-chloro-N-(2-ethoxybenzyl)-2-oxo-1,2-dihydropyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.237084
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4078999
• LogD (pH = 7.4): 2.4024165
• Log P: 2.4079707
• Molar Refractivity: 95.4385 cm^3
• Polarizability: 35.910797 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: 2.58
• LOG S: -3.94
• Polar Surface Area: 62.4 Å^2
• Rotatable Bonds: 7