5-methoxy-4-oxo-N-(thiolan-3-yl)-1,4-dihydropyridine-2-carboxamide

• ChemBase ID: 696315
• Molecular Formular: C11H14N2O3S
• Molecular Mass: 254.30546
• Monoisotopic Mass: 254.07251332
• SMILES: c1(cc(=O)c(c[nH]1)OC)C(=O)NC1CCSC1
• Canonical SMILES: COc1c[nH]c(cc1=O)C(=O)NC1CSCC1
• InChI: InChI=1S/C11H14N2O3S/c1-16-10-5-12-8(4-9(10)14)11(15)13-7-2-3-17-6-7/h4-5,7H,2-3,6H2,1H3,(H,12,14)(H,13,15)
• InChIKey: MGWXKYUWNWVUTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-4-oxo-N-(thiolan-3-yl)-1,4-dihydropyridine-2-carboxamide
• IUPAC Traditional name: 5-methoxy-4-oxo-N-(thiolan-3-yl)-1H-pyridine-2-carboxamide
• Synonyms: 5-methoxy-4-oxo-N-(tetrahydro-3-thienyl)-1,4-dihydropyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.283586
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.17916082
• LogD (pH = 7.4): -0.1844629
• Log P: -0.17909232
• Molar Refractivity: 68.1009 cm^3
• Polarizability: 25.275133 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -1.49
• LOG S: -1.09
• Polar Surface Area: 71.19 Å^2
• Rotatable Bonds: 3