N-cyclopropyl-N-[(3-hydroxyphenyl)methyl]-2-oxo-6-phenyl-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 839527
• Molecular Formular: C22H20N2O3
• Molecular Mass: 360.4058
• Monoisotopic Mass: 360.14739251
• SMILES: c1(C(=O)N(C2CC2)Cc2cc(O)ccc2)c(=O)[nH]c(cc1)c1ccccc1
• Canonical SMILES: Oc1cccc(c1)CN(C(=O)c1ccc([nH]c1=O)c1ccccc1)C1CC1
• InChI: InChI=1S/C22H20N2O3/c25-18-8-4-5-15(13-18)14-24(17-9-10-17)22(27)19-11-12-20(23-21(19)26)16-6-2-1-3-7-16/h1-8,11-13,17,25H,9-10,14H2,(H,23,26)
• InChIKey: ODUXLTCJSRYOMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-N-[(3-hydroxyphenyl)methyl]-2-oxo-6-phenyl-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-cyclopropyl-N-[(3-hydroxyphenyl)methyl]-2-oxo-6-phenyl-1H-pyridine-3-carboxamide
• Synonyms: N-cyclopropyl-N-(3-hydroxybenzyl)-2-oxo-6-phenyl-1,2-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.3346615
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4288292
• LogD (pH = 7.4): 2.4239857
• Log P: 2.4288914
• Molar Refractivity: 105.223 cm^3
• Polarizability: 39.484364 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.94
• LOG S: -2.9
• Polar Surface Area: 73.4 Å^2
• Rotatable Bonds: 5