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

• ChemBase ID: 751514
• Molecular Formular: C18H17N3O2S
• Molecular Mass: 339.41148
• Monoisotopic Mass: 339.1041478
• SMILES: c1(ncc(s1)CNC(=O)c1cc(=O)[nH]c(c1)CC)c1ccccc1
• Canonical SMILES: CCc1cc(cc(=O)[nH]1)C(=O)NCc1cnc(s1)c1ccccc1
• InChI: InChI=1S/C18H17N3O2S/c1-2-14-8-13(9-16(22)21-14)17(23)19-10-15-11-20-18(24-15)12-6-4-3-5-7-12/h3-9,11H,2,10H2,1H3,(H,19,23)(H,21,22)
• InChIKey: WPJRMKZKCITJGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethyl-2-oxo-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1,2-dihydropyridine-4-carboxamide
• IUPAC Traditional name: 2-ethyl-6-oxo-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1H-pyridine-4-carboxamide
• Synonyms: 6-ethyl-2-oxo-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1,2-dihydropyridine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.938018
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1334898
• LogD (pH = 7.4): 2.1336055
• Log P: 2.13372
• Molar Refractivity: 105.8132 cm^3
• Polarizability: 36.15783 Å^3
• Polar Surface Area: 71.09 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: 2.29
• LOG S: -3.63
• Polar Surface Area: 74.85 Å^2
• Rotatable Bonds: 5