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

• ChemBase ID: 450236
• Molecular Formular: C17H14ClN3O2S
• Molecular Mass: 359.82996
• Monoisotopic Mass: 359.04952538
• SMILES: c1(C(=O)N(Cc2nc(sc2)c2ccccc2)C)cc(c(=O)[nH]c1)Cl
• Canonical SMILES: CN(C(=O)c1c[nH]c(=O)c(c1)Cl)Cc1csc(n1)c1ccccc1
• InChI: InChI=1S/C17H14ClN3O2S/c1-21(17(23)12-7-14(18)15(22)19-8-12)9-13-10-24-16(20-13)11-5-3-2-4-6-11/h2-8,10H,9H2,1H3,(H,19,22)
• InChIKey: KFQLJMOSHQRZLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.242654
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2424412
• LogD (pH = 7.4): 2.2371337
• Log P: 2.242619
• Molar Refractivity: 104.8518 cm^3
• Polarizability: 36.181915 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.33
• LOG S: -2.96
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 4