N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-5-methoxy-4-oxo-1,4-dihydropyridine-2-carboxamide

• ChemBase ID: 345887
• Molecular Formular: C17H16ClFN2O3
• Molecular Mass: 350.7719432
• Monoisotopic Mass: 350.08334828
• SMILES: c1(C(=O)N(Cc2c(F)cccc2Cl)C2CC2)cc(=O)c(c[nH]1)OC
• Canonical SMILES: COc1c[nH]c(cc1=O)C(=O)N(C1CC1)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C17H16ClFN2O3/c1-24-16-8-20-14(7-15(16)22)17(23)21(10-5-6-10)9-11-12(18)3-2-4-13(11)19/h2-4,7-8,10H,5-6,9H2,1H3,(H,20,22)
• InChIKey: NDPNYBBRDDYNKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-5-methoxy-4-oxo-1,4-dihydropyridine-2-carboxamide
• IUPAC Traditional name: N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-5-methoxy-4-oxo-1H-pyridine-2-carboxamide
• Synonyms: N-(2-chloro-6-fluorobenzyl)-N-cyclopropyl-5-methoxy-4-oxo-1,4-dihydropyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.233719
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3444982
• LogD (pH = 7.4): 2.3385558
• Log P: 2.344575
• Molar Refractivity: 90.1009 cm^3
• Polarizability: 33.395023 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.33
• LOG S: -3.35
• Polar Surface Area: 62.4 Å^2
• Rotatable Bonds: 5