6-ethyl-2-oxo-N-{[1-(phenoxymethyl)cyclopropyl]methyl}-1,2-dihydropyridine-4-carboxamide

• ChemBase ID: 726948
• Molecular Formular: C19H22N2O3
• Molecular Mass: 326.38958
• Monoisotopic Mass: 326.16304257
• SMILES: c1(cc(=O)[nH]c(c1)CC)C(=O)NCC1(CC1)COc1ccccc1
• Canonical SMILES: CCc1cc(cc(=O)[nH]1)C(=O)NCC1(CC1)COc1ccccc1
• InChI: InChI=1S/C19H22N2O3/c1-2-15-10-14(11-17(22)21-15)18(23)20-12-19(8-9-19)13-24-16-6-4-3-5-7-16/h3-7,10-11H,2,8-9,12-13H2,1H3,(H,20,23)(H,21,22)
• InChIKey: QGVMEELRHYAGCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethyl-2-oxo-N-{[1-(phenoxymethyl)cyclopropyl]methyl}-1,2-dihydropyridine-4-carboxamide
• IUPAC Traditional name: 2-ethyl-6-oxo-N-{[1-(phenoxymethyl)cyclopropyl]methyl}-1H-pyridine-4-carboxamide
• Synonyms: 6-ethyl-2-oxo-N-{[1-(phenoxymethyl)cyclopropyl]methyl}-1,2-dihydropyridine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.9380455
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8052003
• LogD (pH = 7.4): 1.8050915
• Log P: 1.805203
• Molar Refractivity: 93.4812 cm^3
• Polarizability: 35.423386 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.83
• LOG S: -3.14
• Polar Surface Area: 71.19 Å^2
• Rotatable Bonds: 7