5-methoxy-4-oxo-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1,4-dihydropyridine-2-carboxamide

• ChemBase ID: 781143
• Molecular Formular: C17H15N3O3S
• Molecular Mass: 341.3843
• Monoisotopic Mass: 341.08341236
• SMILES: c1(ncc(s1)CNC(=O)c1cc(=O)c(c[nH]1)OC)c1ccccc1
• Canonical SMILES: COc1c[nH]c(cc1=O)C(=O)NCc1cnc(s1)c1ccccc1
• InChI: InChI=1S/C17H15N3O3S/c1-23-15-10-18-13(7-14(15)21)16(22)19-8-12-9-20-17(24-12)11-5-3-2-4-6-11/h2-7,9-10H,8H2,1H3,(H,18,21)(H,19,22)
• InChIKey: AIRBUTRRJJJVIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-4-oxo-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1,4-dihydropyridine-2-carboxamide
• IUPAC Traditional name: 5-methoxy-4-oxo-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1H-pyridine-2-carboxamide
• Synonyms: 5-methoxy-4-oxo-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1,4-dihydropyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.281383
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7242934
• LogD (pH = 7.4): 1.7191896
• Log P: 1.7245902
• Molar Refractivity: 103.0659 cm^3
• Polarizability: 35.027424 Å^3
• Polar Surface Area: 80.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.81
• LOG S: -2.38
• Polar Surface Area: 84.08 Å^2
• Rotatable Bonds: 5