N-(2-methoxyethyl)-2-oxo-6-phenyl-N-(pyridin-4-ylmethyl)-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 512427
• Molecular Formular: C21H21N3O3
• Molecular Mass: 363.40974
• Monoisotopic Mass: 363.15829155
• SMILES: c1(c(=O)[nH]c(cc1)c1ccccc1)C(=O)N(Cc1ccncc1)CCOC
• Canonical SMILES: COCCN(C(=O)c1ccc([nH]c1=O)c1ccccc1)Cc1ccncc1
• InChI: InChI=1S/C21H21N3O3/c1-27-14-13-24(15-16-9-11-22-12-10-16)21(26)18-7-8-19(23-20(18)25)17-5-3-2-4-6-17/h2-12H,13-15H2,1H3,(H,23,25)
• InChIKey: YHNRTHVOVNMYFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxyethyl)-2-oxo-6-phenyl-N-(pyridin-4-ylmethyl)-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-(2-methoxyethyl)-2-oxo-6-phenyl-N-(pyridin-4-ylmethyl)-1H-pyridine-3-carboxamide
• Synonyms: N-(2-methoxyethyl)-2-oxo-6-phenyl-N-(4-pyridinylmethyl)-1,2-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.109045
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8926343
• LogD (pH = 7.4): 0.9998736
• Log P: 1.0022442
• Molar Refractivity: 104.9175 cm^3
• Polarizability: 39.40232 Å^3
• Polar Surface Area: 71.53 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: 0.84
• LOG S: -1.27
• Polar Surface Area: 75.29 Å^2
• Rotatable Bonds: 7