N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 495140
• Molecular Formular: C18H18ClFN2O2
• Molecular Mass: 348.7991232
• Monoisotopic Mass: 348.10408373
• SMILES: c1(C(=O)N(Cc2c(F)cccc2Cl)C2CC2)c(=O)[nH]c(cc1C)C
• Canonical SMILES: Cc1cc(C)c(c(=O)[nH]1)C(=O)N(C1CC1)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C18H18ClFN2O2/c1-10-8-11(2)21-17(23)16(10)18(24)22(12-6-7-12)9-13-14(19)4-3-5-15(13)20/h3-5,8,12H,6-7,9H2,1-2H3,(H,21,23)
• InChIKey: OUJYUPNOUVWBIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-4,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• Synonyms: N-(2-chloro-6-fluorobenzyl)-N-cyclopropyl-4,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.0337925
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6267312
• LogD (pH = 7.4): 2.6266434
• Log P: 2.6267328
• Molar Refractivity: 92.6813 cm^3
• Polarizability: 34.486687 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.87
• LOG S: -3.34
• Polar Surface Area: 53.17 Å^2
• Rotatable Bonds: 4