N-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]-2-oxo-6-phenyl-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 722406
• Molecular Formular: C20H20N2O3S
• Molecular Mass: 368.4494
• Monoisotopic Mass: 368.11946351
• SMILES: c1(c(=O)[nH]c(cc1)c1ccccc1)C(=O)NCC(Cc1cscc1)CO
• Canonical SMILES: OCC(Cc1cscc1)CNC(=O)c1ccc([nH]c1=O)c1ccccc1
• InChI: InChI=1S/C20H20N2O3S/c23-12-15(10-14-8-9-26-13-14)11-21-19(24)17-6-7-18(22-20(17)25)16-4-2-1-3-5-16/h1-9,13,15,23H,10-12H2,(H,21,24)(H,22,25)
• InChIKey: XFWHTBQJHZIELK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]-2-oxo-6-phenyl-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]-2-oxo-6-phenyl-1H-pyridine-3-carboxamide
• Synonyms: N-[3-hydroxy-2-(3-thienylmethyl)propyl]-2-oxo-6-phenyl-1,2-dihydropyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.110134
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.5267292
• LogD (pH = 7.4): 1.5259897
• Log P: 1.5267389
• Molar Refractivity: 103.8975 cm^3
• Polarizability: 38.888153 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.76
• LOG S: -3.39
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 7