N-[1-(2,5-difluorophenyl)cyclopropyl]-5-methoxy-4-oxo-1,4-dihydropyridine-2-carboxamide

• ChemBase ID: 541697
• Molecular Formular: C16H14F2N2O3
• Molecular Mass: 320.2907664
• Monoisotopic Mass: 320.09724876
• SMILES: C1(c2c(ccc(c2)F)F)(NC(=O)c2cc(=O)c(c[nH]2)OC)CC1
• Canonical SMILES: COc1c[nH]c(cc1=O)C(=O)NC1(CC1)c1cc(F)ccc1F
• InChI: InChI=1S/C16H14F2N2O3/c1-23-14-8-19-12(7-13(14)21)15(22)20-16(4-5-16)10-6-9(17)2-3-11(10)18/h2-3,6-8H,4-5H2,1H3,(H,19,21)(H,20,22)
• InChIKey: NVVFQWAQGKPIJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.271236
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5832546
• LogD (pH = 7.4): 1.5778008
• Log P: 1.5833249
• Molar Refractivity: 80.5054 cm^3
• Polarizability: 29.395195 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.04
• LOG S: -2.88
• Polar Surface Area: 71.19 Å^2
• Rotatable Bonds: 4