4-oxo-1-(2-phenylethyl)-5-[(thiolan-3-yl)carbamoyl]-1,4-dihydropyridine-3-carboxylic acid

• ChemBase ID: 731409
• Molecular Formular: C19H20N2O4S
• Molecular Mass: 372.4381
• Monoisotopic Mass: 372.11437813
• SMILES: c1(c(=O)c(cn(c1)CCc1ccccc1)C(=O)O)C(=O)NC1CCSC1
• Canonical SMILES: O=C(c1cn(CCc2ccccc2)cc(c1=O)C(=O)O)NC1CCSC1
• InChI: InChI=1S/C19H20N2O4S/c22-17-15(18(23)20-14-7-9-26-12-14)10-21(11-16(17)19(24)25)8-6-13-4-2-1-3-5-13/h1-5,10-11,14H,6-9,12H2,(H,20,23)(H,24,25)
• InChIKey: LZZKQLPYDJEOHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-1-(2-phenylethyl)-5-[(thiolan-3-yl)carbamoyl]-1,4-dihydropyridine-3-carboxylic acid
• IUPAC Traditional name: 4-oxo-1-(2-phenylethyl)-5-[(thiolan-3-yl)carbamoyl]pyridine-3-carboxylic acid
• Synonyms: 4-oxo-1-(2-phenylethyl)-5-[(tetrahydro-3-thienylamino)carbonyl]-1,4-dihydropyridine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.112583
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.49619976
• LogD (pH = 7.4): -1.193045
• Log P: 1.8979466
• Molar Refractivity: 100.8879 cm^3
• Polarizability: 38.271503 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.9
• LOG S: -2.68
• Polar Surface Area: 88.4 Å^2
• Rotatable Bonds: 6